Commit cb5715d3 authored by Heinrich Schindler's avatar Heinrich Schindler
Browse files

Merge branch 'magboltz-11-13' into 'master'

Magboltz 11.13

See merge request !250
parents 02a3fde8 245ddb85
Pipeline #3161417 passed with stage
in 6 minutes and 11 seconds
......@@ -129,7 +129,7 @@ associated with large uncertainties.
SiH\(_{4}\) & silane & 3* \\
GeH\(_{4}\) & germane & 4* \\
\bottomrule
\caption{Gases available in \textsc{Magboltz} 11.12.}
\caption{Gases available in \textsc{Magboltz} 11.13.}
\label{Tab:GasesMagboltz11}
\end{longtable}
......
C PROGRAM MAGBOLTZ 2 VERSION 11.12 AUGUST 2021
C PROGRAM MAGBOLTZ 2 VERSION 11.13 NOVEMBER 2021
C --------------------------------------------------------------------
C COPYRIGHT 2021 STEPHEN FRANCIS BIAGI
C ---------------------------------------
C VERSION 11.13 FIXED BUG THAT NOW ALLOWS THE ATTACHMENT RATES FOR
C EACH NEGATIVE ION TO BE OUTPUT FOR THE FOLLOWING
C FILES: CH4,O2,NO,SF6,CS2,C2H2F4,O3
C----------------------------------------------------------------------
C VERSION 11.12 UPDATED C3F8(2021) FROM VERSION C3F8(2002)
C
C REMOVED FICTIONAL IONISATION RATE FOR ATTACHING GASES
......@@ -436,7 +440,7 @@ C GAS60 : SIH4 (2005) SILANE ANISOTROPIC 4*
C GAS61-80 :DUMMY ROUTINES
C------------------------------------------------------------------
C
C PROGRAM MAGBOLTZ 2
C PROGRAM MAGBOLTZ 2
SUBROUTINE MAGBOLTZ
IMPLICIT REAL*8 (A-H,O-Z)
IMPLICIT INTEGER*8 (I-N)
......@@ -523,8 +527,8 @@ C GO TO 1
CALL OUTPUT2T
C GO TO 1
RETURN
C 99 STOP
99 RETURN
C 99 STOP
99 RETURN
6 CALL SETUP(LAST)
IF(LAST.EQ.1) GO TO 999
IF(EFINAL.GT.0.0D0) GO TO 13
......@@ -599,9 +603,9 @@ C GO TO 1
ENDIF
CALL OUTPUT2
C GO TO 1
RETURN
C 999 STOP
999 RETURN
RETURN
C 999 STOP
999 RETURN
END
SUBROUTINE ANGCUT(PSCT1,ANGC,PSCT2)
IMPLICIT REAL*8 (A-H,O-Z)
......@@ -2693,7 +2697,7 @@ C METRES PER PICOSECOND
COMMON/DECOR/NCOLM,NCORLN,NCORST
CHARACTER*25 NAMEG
WRITE(6,1)
1 FORMAT(2(/),10X,'PROGRAM MAGBOLTZ 2 VERSION 11.12',/)
1 FORMAT(2(/),10X,'PROGRAM MAGBOLTZ 2 VERSION 11.13',/)
WRITE(6,10) NGAS
10 FORMAT(10X,'MONTE CARLO SOLUTION FOR MIXTURE OF ',I2,' GASES.',/,
/5X,'------------------------------------------------------')
......@@ -9857,9 +9861,9 @@ C CALC TIME LEFT TO ARRIVE AT PLANE
COMMON/SCRIP/DSCRPT(960)
CHARACTER*25 NAMEG,NAME1,NAME2,NAME3,NAME4,NAME5,NAME6
CHARACTER*50 DSCRPT,SCRP1(300),SCRP2(300),SCRP3(300),SCRP4(300),
/SCRP5(300),SCRP6(300)
/SCRP5(300),SCRP6(300)
CHARACTER*50 DSCRPTN,SCRPN1(10),SCRPN2(10),SCRPN3(10),SCRPN4(10),
/SCRPN5(10),SCRPN6(10)
/SCRPN5(10),SCRPN6(10)
DIMENSION Q1(6,4000),Q2(6,4000),Q3(6,4000),Q4(6,4000),
/Q5(6,4000),Q6(6,4000)
DIMENSION E1(6),E2(6),E3(6),E4(6),E5(6),E6(6),EI1(250),EI2(250),
......@@ -11585,7 +11589,7 @@ C METRES PER PICOSECOND
COMMON/DECOR/NCOLM,NCORLN,NCORST
CHARACTER*25 NAMEG
WRITE(6,1)
1 FORMAT(2(/),10X,'PROGRAM MAGBOLTZ 2 VERSION 11.12',/)
1 FORMAT(2(/),10X,'PROGRAM MAGBOLTZ 2 VERSION 11.13',/)
WRITE(6,10) NGAS
10 FORMAT(10X,'MONTE CARLO SOLUTION FOR MIXTURE OF ',I2,' GASES.',/,
/5X,'------------------------------------------------------')
......@@ -31577,7 +31581,7 @@ C SAVE COMPUTE TIME
911 CONTINUE
C IF(EFINAL.GT.1000.) NIN=51
RETURN
END
END
SUBROUTINE GAS8(Q,QIN,NIN,E,EIN,NAME,VIRIAL,EOBY
/,PEQEL,PEQIN,PENFRA,KEL,KIN,QION,PEQION,EION,NION,QATT,NATT,
/QNULL,NNULL,SCLN,NC0,EC0,WKLM,EFL,NG1,EG1,NG2,EG2,SCRPT,SCRPTN)
......@@ -32006,6 +32010,7 @@ C ATTACHMENT CROSS-SECTION OF RAWAT ET AL : JOURNAL OF PHYSICS:
C CONFERENCE SERIES 80(2007)012018 NOW USED INSTEAD OF SHARP AND DOWELL
C DE-ATTACHMENT FOR PART OF ATTACHMENT TO H- ION ASSUMED DUE TO
C HIGH COLLISIONAL ENERGY FORMATION.
C ASSUME 98% DEATTACHMENT THEREFORE SCALE ATTACHMENT BY 0.02
C ---------------------------------------------------------------------
C FIT TO METHANE DRIFT VELOCITY OF HADDAD AND SCHMIDT AT LOW FIELD
C AND HUNTER AND KLINE AND YOSHIDA AT HIGH FIELD.
......@@ -32042,7 +32047,7 @@ C ARRAY SIZE
NASIZE=4000
C
NION=9
NATT=1
NATT=2
NIN=34
NNULL=0
C
......@@ -32245,45 +32250,46 @@ C
SCRPT(9)=' IONISATION 2(+) ELOSS= 27.0 '
SCRPT(10)=' IONISATION H2 + ELOSS= 27.9 '
SCRPT(11)=' IONISATION CARBON K-SHELL ELOSS=285.0 '
SCRPT(12)=' ATTACHMENT (CH2- ION ONLY) '
SCRPT(13)=' '
SCRPT(12)=' ATTACHMENT CH2- '
SCRPT(13)=' ATTACHMENT DEATTACHMENT H- SCALED BY 0.02 '
SCRPT(14)=' '
SCRPT(15)=' VIBRATION V4 SUPERELASTIC ELOSS=-0.162513'
SCRPT(16)=' VIBRATION V4 ELOSS= 0.162513'
SCRPT(17)=' VIBRATION V2 SUPERELASTIC ELOSS=-0.190109'
SCRPT(18)=' VIBRATION V2 ELOSS= 0.190109'
SCRPT(19)=' VIBRATION V1 ELOSS= 0.361597'
SCRPT(20)=' VIBRATION V3 ELOSS= 0.374369'
SCRPT(21)=' VIBRATION HARMONICS NV1+NV3 ELOSS= 0.544 '
SCRPT(22)=' VIBRATION HARMONICS NV2+NV3 ELOSS= 0.736 '
SCRPT(23)=' EXCITATION TRIPLET DISSOCIATION ELOSS= 7.5 '
SCRPT(24)=' ATTACHMENT - DEATTACHMENT ELOSS= 7.8 '
SCRPT(25)=' EXCITATION TRIPLET DISSOCIATION ELOSS= 8.5 '
SCRPT(26)=' EXCITATION SINGLET DISSOCIATION ELOSS= 8.75 '
SCRPT(27)=' EXCITATION SINGLET DISSOCIATION ELOSS= 9.25 '
SCRPT(28)=' EXCITATION SINGLET DISSOCIATION ELOSS= 9.75 '
SCRPT(29)=' EXCITATION TRIPLET DISSOCIATION ELOSS= 10.0 '
SCRPT(30)=' EXCITATION SINGLET DISSOCIATION ELOSS= 10.25 '
SCRPT(31)=' EXCITATION SINGLET DISSOCIATION ELOSS= 10.75 '
SCRPT(32)=' EXCITATION SINGLET DISSOCIATION ELOSS= 11.25 '
SCRPT(33)=' EXCITATION SINGLET DISSOCIATION ELOSS= 11.75 '
SCRPT(34)=' EXCITATION SINGLET DISSOCIATION ELOSS= 12.25 '
SCRPT(35)=' EXCITATION SINGLET DISSOCIATION ELOSS= 12.75 '
SCRPT(36)=' EXCITATION SINGLET DISSOCIATION ELOSS= 13.25 '
SCRPT(37)=' EXCITATION A2D TO GROUND STATE. ELOSS= 13.4 '
SCRPT(38)=' EXCITATION B2PI TO GROUND STATE ELOSS= 13.7 '
SCRPT(39)=' EXCITATION SINGLET DISSOCIATION ELOSS= 13.75 '
SCRPT(40)=' EXCITATION SINGLET DISSOCIATION ELOSS= 14.25 '
SCRPT(41)=' EXCITATION SINGLET DISSOCIATION ELOSS= 14.75 '
SCRPT(42)=' EXCITATION SINGLET DISSOCIATION ELOSS= 15.25 '
SCRPT(43)=' EXCITATION SINGLET DISSOCIATION ELOSS= 15.75 '
SCRPT(44)=' EXC. OF POSITIVE ION LEVELS ELOSS= 16.0 '
SCRPT(45)=' EXCITATION H(ALPHA) ELOSS= 16.14 '
SCRPT(46)=' EXCITATION H(BETA) ELOSS= 16.8 '
SCRPT(47)=' EXCITATION SINGLET DISSOCIATION ELOSS= 20.25 '
SCRPT(48)=' EXCITATION SINGLET DISSOCIATION ELOSS= 22.0 '
SCRPT(49)=' BREMSSTRAHLUNG FROM CARBON ATOM '
SCRPT(50)=' BREMSSTRAHLUNG FROM HYDROGEN ATOM '
SCRPT(15)=' '
SCRPT(16)=' VIBRATION V4 SUPERELASTIC ELOSS=-0.162513'
SCRPT(17)=' VIBRATION V4 ELOSS= 0.162513'
SCRPT(18)=' VIBRATION V2 SUPERELASTIC ELOSS=-0.190109'
SCRPT(19)=' VIBRATION V2 ELOSS= 0.190109'
SCRPT(20)=' VIBRATION V1 ELOSS= 0.361597'
SCRPT(21)=' VIBRATION V3 ELOSS= 0.374369'
SCRPT(22)=' VIBRATION HARMONICS NV1+NV3 ELOSS= 0.544 '
SCRPT(23)=' VIBRATION HARMONICS NV2+NV3 ELOSS= 0.736 '
SCRPT(24)=' EXCITATION TRIPLET DISSOCIATION ELOSS= 7.5 '
SCRPT(25)=' ATTACHMENT - DEATTACHMENT ELOSS= 7.8 '
SCRPT(26)=' EXCITATION TRIPLET DISSOCIATION ELOSS= 8.5 '
SCRPT(27)=' EXCITATION SINGLET DISSOCIATION ELOSS= 8.75 '
SCRPT(28)=' EXCITATION SINGLET DISSOCIATION ELOSS= 9.25 '
SCRPT(29)=' EXCITATION SINGLET DISSOCIATION ELOSS= 9.75 '
SCRPT(30)=' EXCITATION TRIPLET DISSOCIATION ELOSS= 10.0 '
SCRPT(31)=' EXCITATION SINGLET DISSOCIATION ELOSS= 10.25 '
SCRPT(32)=' EXCITATION SINGLET DISSOCIATION ELOSS= 10.75 '
SCRPT(33)=' EXCITATION SINGLET DISSOCIATION ELOSS= 11.25 '
SCRPT(34)=' EXCITATION SINGLET DISSOCIATION ELOSS= 11.75 '
SCRPT(35)=' EXCITATION SINGLET DISSOCIATION ELOSS= 12.25 '
SCRPT(36)=' EXCITATION SINGLET DISSOCIATION ELOSS= 12.75 '
SCRPT(37)=' EXCITATION SINGLET DISSOCIATION ELOSS= 13.25 '
SCRPT(38)=' EXCITATION A2D TO GROUND STATE. ELOSS= 13.4 '
SCRPT(39)=' EXCITATION B2PI TO GROUND STATE ELOSS= 13.7 '
SCRPT(40)=' EXCITATION SINGLET DISSOCIATION ELOSS= 13.75 '
SCRPT(41)=' EXCITATION SINGLET DISSOCIATION ELOSS= 14.25 '
SCRPT(42)=' EXCITATION SINGLET DISSOCIATION ELOSS= 14.75 '
SCRPT(43)=' EXCITATION SINGLET DISSOCIATION ELOSS= 15.25 '
SCRPT(44)=' EXCITATION SINGLET DISSOCIATION ELOSS= 15.75 '
SCRPT(45)=' EXC. OF POSITIVE ION LEVELS ELOSS= 16.0 '
SCRPT(46)=' EXCITATION H(ALPHA) ELOSS= 16.14 '
SCRPT(47)=' EXCITATION H(BETA) ELOSS= 16.8 '
SCRPT(48)=' EXCITATION SINGLET DISSOCIATION ELOSS= 20.25 '
SCRPT(49)=' EXCITATION SINGLET DISSOCIATION ELOSS= 22.0 '
SCRPT(50)=' BREMSSTRAHLUNG FROM CARBON ATOM '
SCRPT(51)=' BREMSSTRAHLUNG FROM HYDROGEN ATOM '
C CALC LEVEL POPULATIONS
APOPV4=DEGV4*DEXP(EIN(1)/AKT)
APOPV2=DEGV2*DEXP(EIN(3)/AKT)
......@@ -32519,19 +32525,29 @@ C COORECT IONISATION FOR SPLIT INTO K-SHELL
DO 196 L=1,8
196 QION(L,I)=QION(L,I)*FAC
C
C ATTACHMENT
C ATTACHMENT TO CH2-
200 Q(4,I)=0.0
QATT(1,I)=0.0
IF(EN.LT.XATT(1)) GO TO 250
IF(EN.GT.XATT(NATT1)) GO TO 250
IF(EN.LT.XATT(1)) GO TO 230
IF(EN.GT.XATT(NATT1)) GO TO 230
DO 210 J=2,NATT1
IF(EN.LE.XATT(J)) GO TO 220
210 CONTINUE
J=NATT1
220 A=(YATT(J)-YATT(J-1))/(XATT(J)-XATT(J-1))
B=(XATT(J-1)*YATT(J)-XATT(J)*YATT(J-1))/(XATT(J-1)-XATT(J))
Q(4,I)=(A*EN+B)*1.D-16
QATT(1,I)=Q(4,I)
QATT(1,I)=(A*EN+B)*1.D-16
C ATTACHMENT TO H- (SCALED BY 0.02 TO ALLOW FOR DEATTACHMENT)
230 QATT(2,I)=0.0
IF(EN.LT.XDET(1)) GO TO 250
IF(EN.GT.XDET(NDET)) GO TO 250
DO 235 J=2,NDET
IF(EN.LE.XDET(J)) GO TO 240
235 CONTINUE
J=NDET
240 A=(YDET(J)-YDET(J-1))/(XDET(J)-XDET(J-1))
B=(XDET(J-1)*YDET(J)-XDET(J)*YDET(J-1))/(XDET(J-1)-XDET(J))
QATT(2,I)=(A*EN+B)*1.D-16*0.02
C COUNTING IONISATION
250 Q(5,I)=0.0
C PEQEL(5,I)=0.5
......@@ -43742,7 +43758,7 @@ C NANISO=0
C----------------------------------------------------------------------
C
NION=8
NATT=1
NATT=2
NIN=148
NNULL=0
C
......@@ -44049,157 +44065,158 @@ C
SCRPT(8)=' DISSOC ION O++ + O ELOSS= 68.0 '
SCRPT(9)=' DISSOC ION O++ + O+ ELOSS= 90.0 '
SCRPT(10)=' IONISATION K-SHELL ELOSS=532.0 '
SCRPT(11)=' ATTACHMENT 2+3 BODY '
SCRPT(12)=' '
SCRPT(11)=' ATTACHMENT 2-BODY '
SCRPT(12)=' ATTACHMENT 3-BODY '
SCRPT(13)=' '
SCRPT(14)=' ROTATION 3-1 ELOSS= -0.0017830'
SCRPT(15)=' ROTATION 5-3 ELOSS= -0.0032094'
SCRPT(16)=' ROTATION 7-5 ELOSS= -0.0046358'
SCRPT(17)=' ROTATION 9-7 ELOSS= -0.0060622'
SCRPT(18)=' ROTATION 11-9 ELOSS= -0.0074886'
SCRPT(19)=' ROTATION 13-11 ELOSS= -0.0089150'
SCRPT(20)=' ROTATION 15-13 ELOSS= -0.0103414'
SCRPT(21)=' ROTATION 17-15 ELOSS= -0.0117678'
SCRPT(22)=' ROTATION 19-17 ELOSS= -0.0131942'
SCRPT(23)=' ROTATION 21-19 ELOSS= -0.0146206'
SCRPT(24)=' ROTATION 23-21 ELOSS= -0.0160470'
SCRPT(25)=' ROTATION 25-23 ELOSS= -0.0174734'
SCRPT(26)=' ROTATION 27-25 ELOSS= -0.0188998'
SCRPT(27)=' ROTATION 29-27 ELOSS= -0.0203262'
SCRPT(28)=' ROTATION 31-29 ELOSS= -0.0217526'
SCRPT(29)=' ROTATION 33-31 ELOSS= -0.0231790'
SCRPT(30)=' ROTATION 35-33 ELOSS= -0.0246054'
SCRPT(31)=' ROTATION 37-35 ELOSS= -0.0260318'
SCRPT(32)=' ROTATION 39-37 ELOSS= -0.0274582'
SCRPT(33)=' ROTATION 41-39 ELOSS= -0.0288846'
SCRPT(34)=' ROTATION 43-41 ELOSS= -0.0303110'
SCRPT(35)=' ROTATION 45-43 ELOSS= -0.0317374'
SCRPT(36)=' ROTATION 47-45 ELOSS= -0.0331638'
SCRPT(37)=' ROTATION 49-47 ELOSS= -0.0345902'
SCRPT(38)=' ROTATION 1-3 ELOSS= 0.0017830'
SCRPT(39)=' ROTATION 3-5 ELOSS= 0.0032094'
SCRPT(40)=' ROTATION 5-7 ELOSS= 0.0046358'
SCRPT(41)=' ROTATION 7-9 ELOSS= 0.0060622'
SCRPT(42)=' ROTATION 9-11 ELOSS= 0.0074886'
SCRPT(43)=' ROTATION 11-13 ELOSS= 0.0089150'
SCRPT(44)=' ROTATION 13-15 ELOSS= 0.0103414'
SCRPT(45)=' ROTATION 15-17 ELOSS= 0.0117678'
SCRPT(46)=' ROTATION 17-19 ELOSS= 0.0131942'
SCRPT(47)=' ROTATION 19-21 ELOSS= 0.0146206'
SCRPT(48)=' ROTATION 21-23 ELOSS= 0.0160470'
SCRPT(49)=' ROTATION 23-25 ELOSS= 0.0174734'
SCRPT(50)=' ROTATION 25-27 ELOSS= 0.0188998'
SCRPT(51)=' ROTATION 27-29 ELOSS= 0.0203262'
SCRPT(52)=' ROTATION 29-31 ELOSS= 0.0217526'
SCRPT(53)=' ROTATION 31-33 ELOSS= 0.0231790'
SCRPT(54)=' ROTATION 33-35 ELOSS= 0.0246054'
SCRPT(55)=' ROTATION 35-37 ELOSS= 0.0260318'
SCRPT(56)=' ROTATION 37-39 ELOSS= 0.0274582'
SCRPT(57)=' ROTATION 39-41 ELOSS= 0.0288846'
SCRPT(58)=' ROTATION 41-43 ELOSS= 0.0303110'
SCRPT(59)=' ROTATION 43-45 ELOSS= 0.0317374'
SCRPT(60)=' ROTATION 45-47 ELOSS= 0.0331638'
SCRPT(61)=' ROTATION 47-49 ELOSS= 0.0345902'
SCRPT(62)=' VIB V1 ELOSS= -0.193 '
SCRPT(63)=' VIB V1 ELOSS= 0.193 '
SCRPT(64)=' VIB 2V1 ELOSS= 0.385 '
SCRPT(65)=' VIB 3V1 ELOSS= 0.568 '
SCRPT(66)=' VIB 4V1 ELOSS= 0.749 '
SCRPT(67)=' VIB 5V1 ELOSS= 0.929 '
SCRPT(68)=' A1(DEL)G VIB SUMMED ELOSS= 0.977 '
SCRPT(69)=' VIB 6V1 ELOSS= 1.108 '
SCRPT(70)=' VIB 7V1 ELOSS= 1.282 '
SCRPT(71)=' VIB 8V1 ELOSS= 1.458 '
SCRPT(72)=' B1(SIG)G VIB SUMMED ELOSS= 1.627 '
SCRPT(73)=' VIB 9V1 ELOSS= 1.629 '
SCRPT(74)=' VIB 10V1 ELOSS= 1.798 '
SCRPT(75)=' VIB 11V1 ELOSS= 1.965 '
SCRPT(76)=' VIB 12V1 ELOSS= 2.127 '
SCRPT(77)=' VIB 13V1 ELOSS= 2.283 '
SCRPT(78)=' VIB 14V1 ELOSS= 2.430 '
SCRPT(79)=' VIB 15V1 ELOSS= 2.585 '
SCRPT(80)=' VIB 16V1 ELOSS= 2.739 '
SCRPT(81)=' VIB 17V1 ELOSS= 2.883 '
SCRPT(82)=' VIB 18V1 ELOSS= 3.023 '
SCRPT(83)=' VIB 19V1 ELOSS= 3.168 '
SCRPT(84)=' VIB 20V1 ELOSS= 3.316 '
SCRPT(85)=' VIB SUM 21V1-30V1 ELOSS= 3.46 '
SCRPT(86)=' C1SIG + A!3DEL + A3SIG ELOSS= 5.50 '
SCRPT(87)=' C1SIG + A!3DEL + A3SIG ELOSS= 6.00 '
SCRPT(88)=' C1SIG + A!3DEL + A3SIG ELOSS= 6.50 '
SCRPT(89)=' B3SIG SUMMED V=7-20 F=.000262 EL0SS= 6.98 '
SCRPT(90)=' DISSOCIATION S-R F=0.000408 ELOSS= 7.08 '
SCRPT(91)=' DISSOCIATION S-R F=0.000623 ELOSS= 7.25 '
SCRPT(92)=' DISSOCIATION S-R F=0.001016 ELOSS= 7.35 '
SCRPT(93)=' DISSOCIATION S-R F=0.001562 ELOSS= 7.45 '
SCRPT(94)=' DISSOCIATION S-R F=0.002312 ELOSS= 7.55 '
SCRPT(95)=' DISSOCIATION S-R F=0.003234 ELOSS= 7.65 '
SCRPT(96)=' DISSOCIATION S-R F=0.004362 ELOSS= 7.75 '
SCRPT(97)=' DISSOCIATION S-R F=0.005573 ELOSS= 7.85 '
SCRPT(98)=' DISSOCIATION S-R F=0.006930 ELOSS= 7.95 '
SCRPT(99)=' DISSOCIATION S-R F=0.008342 ELOSS= 8.05 '
SCRPT(100)=' DISSOCIATION S-R F=0.009692 ELOSS= 8.15 '
SCRPT(101)=' DISSOCIATION S-R NON-DIPOLE ELOSS= 8.20 '
SCRPT(102)=' DISSOCIATION S-R F=0.010816 ELOSS= 8.25 '
SCRPT(103)=' DISSOCIATION S-R F=0.011839 ELOSS= 8.35 '
SCRPT(104)=' DISSOCIATION S-R F=0.012580 ELOSS= 8.45 '
SCRPT(105)=' DISSOCIATION S-R F=0.013160 ELOSS= 8.55 '
SCRPT(106)=' DISSOCIATION S-R F=0.013432 ELOSS= 8.65 '
SCRPT(107)=' DISSOCIATION S-R F=0.013571 ELOSS= 8.75 '
SCRPT(108)=' DISSOCIATION S-R F=0.013425 ELOSS= 8.85 '
SCRPT(109)=' DISSOCIATION S-R F=0.012948 ELOSS= 8.95 '
SCRPT(110)=' DISSOCIATION S-R F=0.010892 ELOSS= 9.05 '
SCRPT(111)=' DISSOCIATION S-R F=0.006688 ELOSS= 9.15 '
SCRPT(112)=' DISSOCIATION S-R F=0.002784 ELOSS= 9.25 '
SCRPT(113)=' DISSOCIATION S-R F=0.001767 ELOSS= 9.35 '
SCRPT(114)=' DISSOCIATION S-R F=0.000633 ELOSS= 9.45 '
SCRPT(115)=' DISSOCIATION S-R F=0.000438 ELOSS= 9.55 '
SCRPT(116)=' DISSOCIATION S-R F=0.000465 ELOSS= 9.675 '
SCRPT(117)=' DISSOC E3SIGMA V=0 F=0.008432 ELOSS= 9.972 '
SCRPT(118)=' DISSOC E3SIGMA V=1 F=0.007598 ELOSS= 10.288 '
SCRPT(119)=' DISSOC E3SIGMA V=2 F=0.000829 ELOSS= 10.570 '
SCRPT(120)=' DISSOC TRIPLET SUM BELOW IP ELOSS= 10.60 '
SCRPT(121)=' DISSOC F=0.000644 ELOSS= 10.665 '
SCRPT(122)=' DISSOC F=0.001460 ELOSS= 10.760 '
SCRPT(123)=' DISSOC F=0.000818 ELOSS= 10.915 '
SCRPT(124)=' DISSOC F=0.000736 ELOSS= 11.05 '
SCRPT(125)=' DISSOC F=0.000598 ELOSS= 11.25 '
SCRPT(126)=' DISSOC F=0.001482 ELOSS= 11.46 '
SCRPT(127)=' DISSOC F=0.000425 ELOSS= 11.56 '
SCRPT(128)=' DISSOC F=0.001669 ELOSS= 11.65 '
SCRPT(129)=' DISSOC F=0.001766 ELOSS= 11.83 '
SCRPT(130)=' DISSOC F=0.001613 ELOSS= 11.98 '
SCRPT(131)=' DISSOC F=0.001746 ELOSS= 12.20 '
SCRPT(132)=' DISSOC F=0.003329 ELOSS= 12.40 '
SCRPT(133)=' DISSOC F=0.006264 ELOSS= 12.60 '
SCRPT(134)=' DISSOC F=0.013580 ELOSS= 12.80 '
SCRPT(135)=' DISSOC F=0.011373 ELOSS= 13.00 '
SCRPT(136)=' DISSOC TRIPLET SUM ABOVE IP ELOSS= 13.1 '
SCRPT(137)=' DISSOC F=0.006052 ELOSS= 13.20 '
SCRPT(138)=' DISSOC F=0.006051 ELOSS= 13.40 '
SCRPT(139)=' DISSOC F=0.004993 ELOSS= 13.60 '
SCRPT(140)=' DISSOC F=0.005045 ELOSS= 13.80 '
SCRPT(141)=' DISSOC F=0.004962 ELOSS= 14.00 '
SCRPT(142)=' DISSOC F=0.006520 ELOSS= 14.20 '
SCRPT(143)=' DISSOC F=0.008432 ELOSS= 14.40 '
SCRPT(144)=' DISSOC F=0.011304 ELOSS= 14.60 '
SCRPT(145)=' DISSOC F=0.015172 ELOSS= 14.80 '
SCRPT(146)=' DISSOC F=0.022139 ELOSS= 15.00 '
SCRPT(147)=' DISSOC F=0.032682 ELOSS= 15.20 '
SCRPT(148)=' DISSOC F=0.039457 ELOSS= 15.40 '
SCRPT(149)=' DISSOC F=0.029498 ELOSS= 15.60 '
SCRPT(150)=' DISSOC F=0.018923 ELOSS= 15.80 '
SCRPT(151)=' DISSOC F=0.017762 ELOSS= 16.00 '
SCRPT(152)=' DISSOC F=0.015115 ELOSS= 16.20 '
SCRPT(153)=' DISSOC F=0.013220 ELOSS= 16.40 '
SCRPT(154)=' DISSOC F=0.009540 ELOSS= 16.60 '
SCRPT(155)=' DISSOC F=0.005854 ELOSS= 16.80 '
SCRPT(156)=' DISSOC F=0.008733 ELOSS= 17.00 '
SCRPT(157)=' DISSOC F=0.007914 ELOSS= 17.20 '
SCRPT(158)=' DISSOC F=0.008002 ELOSS= 17.40 '
SCRPT(159)=' DISSOC F=0.006519 ELOSS= 17.60 '
SCRPT(160)=' DISSOC F=0.003528 ELOSS= 17.80 '
SCRPT(161)=' DISSOC F=0.001469 ELOSS= 18.00 '
SCRPT(14)=' '
SCRPT(15)=' ROTATION 3-1 ELOSS= -0.0017830'
SCRPT(16)=' ROTATION 5-3 ELOSS= -0.0032094'
SCRPT(17)=' ROTATION 7-5 ELOSS= -0.0046358'
SCRPT(18)=' ROTATION 9-7 ELOSS= -0.0060622'
SCRPT(19)=' ROTATION 11-9 ELOSS= -0.0074886'
SCRPT(20)=' ROTATION 13-11 ELOSS= -0.0089150'
SCRPT(21)=' ROTATION 15-13 ELOSS= -0.0103414'
SCRPT(22)=' ROTATION 17-15 ELOSS= -0.0117678'
SCRPT(23)=' ROTATION 19-17 ELOSS= -0.0131942'
SCRPT(24)=' ROTATION 21-19 ELOSS= -0.0146206'
SCRPT(25)=' ROTATION 23-21 ELOSS= -0.0160470'
SCRPT(26)=' ROTATION 25-23 ELOSS= -0.0174734'
SCRPT(27)=' ROTATION 27-25 ELOSS= -0.0188998'
SCRPT(28)=' ROTATION 29-27 ELOSS= -0.0203262'
SCRPT(29)=' ROTATION 31-29 ELOSS= -0.0217526'
SCRPT(30)=' ROTATION 33-31 ELOSS= -0.0231790'
SCRPT(31)=' ROTATION 35-33 ELOSS= -0.0246054'
SCRPT(32)=' ROTATION 37-35 ELOSS= -0.0260318'
SCRPT(33)=' ROTATION 39-37 ELOSS= -0.0274582'
SCRPT(34)=' ROTATION 41-39 ELOSS= -0.0288846'
SCRPT(35)=' ROTATION 43-41 ELOSS= -0.0303110'
SCRPT(36)=' ROTATION 45-43 ELOSS= -0.0317374'
SCRPT(37)=' ROTATION 47-45 ELOSS= -0.0331638'
SCRPT(38)=' ROTATION 49-47 ELOSS= -0.0345902'
SCRPT(39)=' ROTATION 1-3 ELOSS= 0.0017830'
SCRPT(40)=' ROTATION 3-5 ELOSS= 0.0032094'
SCRPT(41)=' ROTATION 5-7 ELOSS= 0.0046358'
SCRPT(42)=' ROTATION 7-9 ELOSS= 0.0060622'
SCRPT(43)=' ROTATION 9-11 ELOSS= 0.0074886'
SCRPT(44)=' ROTATION 11-13 ELOSS= 0.0089150'
SCRPT(45)=' ROTATION 13-15 ELOSS= 0.0103414'
SCRPT(46)=' ROTATION 15-17 ELOSS= 0.0117678'
SCRPT(47)=' ROTATION 17-19 ELOSS= 0.0131942'
SCRPT(48)=' ROTATION 19-21 ELOSS= 0.0146206'
SCRPT(49)=' ROTATION 21-23 ELOSS= 0.0160470'
SCRPT(50)=' ROTATION 23-25 ELOSS= 0.0174734'
SCRPT(51)=' ROTATION 25-27 ELOSS= 0.0188998'
SCRPT(52)=' ROTATION 27-29 ELOSS= 0.0203262'
SCRPT(53)=' ROTATION 29-31 ELOSS= 0.0217526'
SCRPT(54)=' ROTATION 31-33 ELOSS= 0.0231790'
SCRPT(55)=' ROTATION 33-35 ELOSS= 0.0246054'
SCRPT(56)=' ROTATION 35-37 ELOSS= 0.0260318'
SCRPT(57)=' ROTATION 37-39 ELOSS= 0.0274582'
SCRPT(58)=' ROTATION 39-41 ELOSS= 0.0288846'
SCRPT(59)=' ROTATION 41-43 ELOSS= 0.0303110'
SCRPT(60)=' ROTATION 43-45 ELOSS= 0.0317374'
SCRPT(61)=' ROTATION 45-47 ELOSS= 0.0331638'
SCRPT(62)=' ROTATION 47-49 ELOSS= 0.0345902'
SCRPT(63)=' VIB V1 ELOSS= -0.193 '
SCRPT(64)=' VIB V1 ELOSS= 0.193 '
SCRPT(65)=' VIB 2V1 ELOSS= 0.385 '
SCRPT(66)=' VIB 3V1 ELOSS= 0.568 '
SCRPT(67)=' VIB 4V1 ELOSS= 0.749 '
SCRPT(68)=' VIB 5V1 ELOSS= 0.929 '
SCRPT(69)=' A1(DEL)G VIB SUMMED ELOSS= 0.977 '
SCRPT(70)=' VIB 6V1 ELOSS= 1.108 '
SCRPT(71)=' VIB 7V1 ELOSS= 1.282 '
SCRPT(72)=' VIB 8V1 ELOSS= 1.458 '
SCRPT(73)=' B1(SIG)G VIB SUMMED ELOSS= 1.627 '
SCRPT(74)=' VIB 9V1 ELOSS= 1.629 '
SCRPT(75)=' VIB 10V1 ELOSS= 1.798 '
SCRPT(76)=' VIB 11V1 ELOSS= 1.965 '
SCRPT(77)=' VIB 12V1 ELOSS= 2.127 '
SCRPT(78)=' VIB 13V1 ELOSS= 2.283 '
SCRPT(79)=' VIB 14V1 ELOSS= 2.430 '
SCRPT(80)=' VIB 15V1 ELOSS= 2.585 '
SCRPT(81)=' VIB 16V1 ELOSS= 2.739 '
SCRPT(82)=' VIB 17V1 ELOSS= 2.883 '
SCRPT(83)=' VIB 18V1 ELOSS= 3.023 '
SCRPT(84)=' VIB 19V1 ELOSS= 3.168 '
SCRPT(85)=' VIB 20V1 ELOSS= 3.316 '
SCRPT(86)=' VIB SUM 21V1-30V1 ELOSS= 3.46 '
SCRPT(87)=' C1SIG + A!3DEL + A3SIG ELOSS= 5.50 '
SCRPT(88)=' C1SIG + A!3DEL + A3SIG ELOSS= 6.00 '
SCRPT(89)=' C1SIG + A!3DEL + A3SIG ELOSS= 6.50 '
SCRPT(90)=' B3SIG SUMMED V=7-20 F=.000262 EL0SS= 6.98 '
SCRPT(91)=' DISSOCIATION S-R F=0.000408 ELOSS= 7.08 '
SCRPT(92)=' DISSOCIATION S-R F=0.000623 ELOSS= 7.25 '
SCRPT(93)=' DISSOCIATION S-R F=0.001016 ELOSS= 7.35 '
SCRPT(94)=' DISSOCIATION S-R F=0.001562 ELOSS= 7.45 '
SCRPT(95)=' DISSOCIATION S-R F=0.002312 ELOSS= 7.55 '
SCRPT(96)=' DISSOCIATION S-R F=0.003234 ELOSS= 7.65 '
SCRPT(97)=' DISSOCIATION S-R F=0.004362 ELOSS= 7.75 '
SCRPT(98)=' DISSOCIATION S-R F=0.005573 ELOSS= 7.85 '
SCRPT(99)=' DISSOCIATION S-R F=0.006930 ELOSS= 7.95 '
SCRPT(100)=' DISSOCIATION S-R F=0.008342 ELOSS= 8.05 '
SCRPT(101)=' DISSOCIATION S-R F=0.009692 ELOSS= 8.15 '
SCRPT(102)=' DISSOCIATION S-R NON-DIPOLE ELOSS= 8.20 '
SCRPT(103)=' DISSOCIATION S-R F=0.010816 ELOSS= 8.25 '
SCRPT(104)=' DISSOCIATION S-R F=0.011839 ELOSS= 8.35 '
SCRPT(105)=' DISSOCIATION S-R F=0.012580 ELOSS= 8.45 '
SCRPT(106)=' DISSOCIATION S-R F=0.013160 ELOSS= 8.55 '
SCRPT(107)=' DISSOCIATION S-R F=0.013432 ELOSS= 8.65 '
SCRPT(108)=' DISSOCIATION S-R F=0.013571 ELOSS= 8.75 '
SCRPT(109)=' DISSOCIATION S-R F=0.013425 ELOSS= 8.85 '
SCRPT(110)=' DISSOCIATION S-R F=0.012948 ELOSS= 8.95 '
SCRPT(111)=' DISSOCIATION S-R F=0.010892 ELOSS= 9.05 '
SCRPT(112)=' DISSOCIATION S-R F=0.006688 ELOSS= 9.15 '
SCRPT(113)=' DISSOCIATION S-R F=0.002784 ELOSS= 9.25 '
SCRPT(114)=' DISSOCIATION S-R F=0.001767 ELOSS= 9.35 '
SCRPT(115)=' DISSOCIATION S-R F=0.000633 ELOSS= 9.45 '
SCRPT(116)=' DISSOCIATION S-R F=0.000438 ELOSS= 9.55 '
SCRPT(117)=' DISSOCIATION S-R F=0.000465 ELOSS= 9.675 '
SCRPT(118)=' DISSOC E3SIGMA V=0 F=0.008432 ELOSS= 9.972 '
SCRPT(119)=' DISSOC E3SIGMA V=1 F=0.007598 ELOSS= 10.288 '
SCRPT(120)=' DISSOC E3SIGMA V=2 F=0.000829 ELOSS= 10.570 '
SCRPT(121)=' DISSOC TRIPLET SUM BELOW IP ELOSS= 10.60 '
SCRPT(122)=' DISSOC F=0.000644 ELOSS= 10.665 '
SCRPT(123)=' DISSOC F=0.001460 ELOSS= 10.760 '
SCRPT(124)=' DISSOC F=0.000818 ELOSS= 10.915 '
SCRPT(125)=' DISSOC F=0.000736 ELOSS= 11.05 '
SCRPT(126)=' DISSOC F=0.000598 ELOSS= 11.25 '
SCRPT(127)=' DISSOC F=0.001482 ELOSS= 11.46 '
SCRPT(128)=' DISSOC F=0.000425 ELOSS= 11.56 '
SCRPT(129)=' DISSOC F=0.001669 ELOSS= 11.65 '
SCRPT(130)=' DISSOC F=0.001766 ELOSS= 11.83 '
SCRPT(131)=' DISSOC F=0.001613 ELOSS= 11.98 '
SCRPT(132)=' DISSOC F=0.001746 ELOSS= 12.20 '
SCRPT(133)=' DISSOC F=0.003329 ELOSS= 12.40 '
SCRPT(134)=' DISSOC F=0.006264 ELOSS= 12.60 '
SCRPT(135)=' DISSOC F=0.013580 ELOSS= 12.80 '
SCRPT(136)=' DISSOC F=0.011373 ELOSS= 13.00 '
SCRPT(137)=' DISSOC TRIPLET SUM ABOVE IP ELOSS= 13.1 '
SCRPT(138)=' DISSOC F=0.006052 ELOSS= 13.20 '
SCRPT(139)=' DISSOC F=0.006051 ELOSS= 13.40 '
SCRPT(140)=' DISSOC F=0.004993 ELOSS= 13.60 '
SCRPT(141)=' DISSOC F=0.005045 ELOSS= 13.80 '
SCRPT(142)=' DISSOC F=0.004962 ELOSS= 14.00 '
SCRPT(143)=' DISSOC F=0.006520 ELOSS= 14.20 '
SCRPT(144)=' DISSOC F=0.008432 ELOSS= 14.40 '
SCRPT(145)=' DISSOC F=0.011304 ELOSS= 14.60 '
SCRPT(146)=' DISSOC F=0.015172 ELOSS= 14.80 '
SCRPT(147)=' DISSOC F=0.022139 ELOSS= 15.00 '
SCRPT(148)=' DISSOC F=0.032682 ELOSS= 15.20 '
SCRPT(149)=' DISSOC F=0.039457 ELOSS= 15.40 '
SCRPT(150)=' DISSOC F=0.029498 ELOSS= 15.60 '
SCRPT(151)=' DISSOC F=0.018923 ELOSS= 15.80 '
SCRPT(152)=' DISSOC F=0.017762 ELOSS= 16.00 '
SCRPT(153)=' DISSOC F=0.015115 ELOSS= 16.20 '
SCRPT(154)=' DISSOC F=0.013220 ELOSS= 16.40 '
SCRPT(155)=' DISSOC F=0.009540 ELOSS= 16.60 '
SCRPT(156)=' DISSOC F=0.005854 ELOSS= 16.80 '
SCRPT(157)=' DISSOC F=0.008733 ELOSS= 17.00 '
SCRPT(158)=' DISSOC F=0.007914 ELOSS= 17.20 '
SCRPT(159)=' DISSOC F=0.008002 ELOSS= 17.40 '
SCRPT(160)=' DISSOC F=0.006519 ELOSS= 17.60 '
SCRPT(161)=' DISSOC F=0.003528 ELOSS= 17.80 '
SCRPT(162)=' DISSOC F=0.001469 ELOSS= 18.00 '
C CALCULATE DENSITY CORRECTION FOR THREE BODY ATTACHMENT CROSS-SECTION
FAC=273.15*TORR/((TEMPC+273.15)*760.0)
C FIRST VIBRATIONAL LEVEL POPULATION
......@@ -44384,6 +44401,7 @@ C OFFSET FOR ENERGY SCALE
C SCALE BY 1/E**3 ABOVE XATT(NATT1)
230 SINGLE=YATT(NATT1)*(XATT(NATT1)/EN)**3*1.D-16
C
250 THREEB=0.0
C
C THREE BODY ATTACHMENT
C ***************************************************************
......@@ -44394,8 +44412,6 @@ C SCALING FACTOR NORMALLY PROPORTIONAL TO OXYGEN FRACTION
C IN RARE GAS MIXTURES
C
C***********************************************************
C
250 THREEB=0.0
IF(EN.LT.X3ATT(1)) GO TO 300
IF(EN.GT.X3ATT(N3ATT)) GO TO 300
DO 260 J=2,N3ATT
......@@ -44405,8 +44421,9 @@ C
270 A=(Y3ATT(J)-Y3ATT(J-1))/(X3ATT(J)-X3ATT(J-1))
B=(X3ATT(J-1)*Y3ATT(J)-X3ATT(J)*Y3ATT(J-1))/(X3ATT(J-1)-X3ATT(J))
THREEB=FAC*(A*EN+B)*1.D-16*T3B
300 Q(4,I)=SINGLE+THREEB
QATT(1,I)=Q(4,I)
300 QATT(1,I)=SINGLE
QATT(2,I)=THREEB
Q(4,I)=0.0
Q(5,I)=0.0
Q(6,I)=0.0
C SET ZERO
......@@ -48708,7 +48725,7 @@ C SAVE COMPUTE TIME
C IF(EFINAL.GT.1000.) NIN=128
C
RETURN
END
END
SUBROUTINE GAS17(Q,QIN,NIN,E,EIN,NAME,VIRIAL,EOBY
/,PEQEL,PEQIN,PENFRA,KEL,KIN,QION,PEQION,EION,NION,QATT,NATT,
/QNULL,NNULL,SCLN,NC0,EC0,WKLM,EFL,NG1,EG1,NG2,EG2,SCRPT,SCRPTN)
......@@ -48795,7 +48812,7 @@ C WRITE(6,100) FAC
C 101 FORMAT(' 3BODY ATTACHMENT INCLUDED DENSITY SCALING FACTOR =',F7.4)
C
NION=1
NATT=1
NATT=2
NIN=4
NNULL=0
C
......@@ -48825,13 +48842,14 @@ C
SCRPT(1)=' '
SCRPT(2)=' ELASTIC NITRIC OXIDE '
SCRPT(3)=' IONISATION ELOSS= 9.2644 '
SCRPT(4)=' ATTACHMENT 2+3 BODY '
SCRPT(5)=' '
SCRPT(4)=' ATTACHMENT 2-BODY '
SCRPT(5)=' ATTACHMENT 3-BODY '
SCRPT(6)=' '
SCRPT(7)=' ROT ELOSS= 0.100 '
SCRPT(8)=' VIB V1 ELOSS= 0.2326 '
SCRPT(9)=' VIB SUM ELOSS= 0.600 '
SCRPT(10)=' EXC ELOSS= 6.10 '
SCRPT(7)=' '
SCRPT(8)=' ROT ELOSS= 0.100 '
SCRPT(9)=' VIB V1 ELOSS= 0.2326 '
SCRPT(10)=' VIB SUM ELOSS= 0.600 '
SCRPT(11)=' EXC ELOSS= 6.10 '
EN=-ESTEP/2.0
DO 1000 I=1,NSTEP
EN=EN+ESTEP
......@@ -48851,8 +48869,8 @@ C
120 A=(YION(J)-YION(J-1))/(XION(J)-XION(J-1))
B=(XION(J-1)*YION(J)-XION(J)*YION(J-1))/(XION(J-1)-XION(J))
Q(3,I)=(A*EN+B)*1.D-16
200 Q(4,I)=0.0
QATT(1,I)=Q(4,I)
C ATTACHMENT 2-BODY
200 QATT(1,I)=0.0
SINGLE=0.0
IF(EN.LT.XATT(1)) GO TO 250
IF(EN.GT.XATT(NATT1)) GO TO 250
......@@ -48862,8 +48880,11 @@ C
J=NATT1
220 A=(YATT(J)-YATT(J-1))/(XATT(J)-XATT(J-1))
B=(XATT(J-1)*YATT(J)-XATT(J)*YATT(J-1))/(XATT(J-1)-XATT(J))
SINGLE=(A*EN+B)*1.D-18
250 THREEB=0.0
SINGLE=(A*EN+B)*1.D-18
QATT(1,I)=SINGLE
C ATTACHMENT 3-BODY
250 QATT(2,I)=0.0
THREEB=0.0
IF(EN.LT.XAT3(1)) GO TO 300
IF(EN.GT.XAT3(NAT3)) GO TO 300
DO 260 J=2,NAT3
......@@ -48873,9 +48894,9 @@ C
270 A=(YAT3(J)-YAT3(J-1))/(XAT3(J)-XAT3(J-1))
B=(XAT3(J-1)*YAT3(J)-XAT3(J)*YAT3(J-1))/(XAT3(J-1)-XAT3(J))
THREEB=FAC*(A*EN+B)*1.D-16
Q(4,I)=SINGLE+THREEB
QATT(1,I)=Q(4,I)
300 Q(5,I)=0.0
QATT(2,I)=THREEB
300 Q(4,I)=0.0
Q(5,I)=0.0
Q(6,I)=0.0
C
QIN(1,I)=0.0
......@@ -63639,7 +63660,7 @@ C SAVE COMPUTE TIME