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ADIABATIC DISTORTED-WAVE INFINITE-ORDER SUDDEN (ADWIOS) APPROXIMATION FOR THE CALCULATION OF INELASTIC MOLECULAR COLLISION CROSS-SECTIONS
被引:47
作者
:
ENO, L
论文数:
0
引用数:
0
h-index:
0
机构:
School of Chemistry, Bristol University
ENO, L
BALINTKURTI, GG
论文数:
0
引用数:
0
h-index:
0
机构:
School of Chemistry, Bristol University
BALINTKURTI, GG
机构
:
[1]
School of Chemistry, Bristol University
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1979年
/ 71卷
/ 03期
关键词
:
D O I
:
10.1063/1.438449
中图分类号
:
O64 [物理化学(理论化学)、化学物理学];
学科分类号
:
070304 ;
081704 ;
摘要
:
A new approximate method is presented for the rapid calculation of vibrationally-rotationally inelastic molecular collision cross sections. The method treats the coupling between the rotational states, belonging to the same vibrational level, using the sudden approximation. The vibrational states are treated using an adiabatic basis. With this basis it is found that a first order distorted wave approximation gives good agreement with fully converged close coupling calculations. Some previously developed techniques are extended to permit reliable analytic expressions to be formulated for the angle fixed S matrix elements which appear in the theory. The great computational efficiency of the method is based on these analytic formulas which eliminate the need for the numerical solution of differential equations and for the numerical evaluation of difficult integrals. The angle fixed S matrices which result are then treated within the framework of the recently developed sudden approximation to yield inelastic cross sections. The method is applied to the calculation of vibrationally-rotationally inelastic cross sections for the He+H2 system and comparisons are made with close coupling calculations which are fully converged in both rotational and vibrational basis. Analysis of the results shows that for the He+H2 system the sudden approximation fails significantly within the n=1 vibrational manifold at total energies below 1.1425 eV but the validity of the approximation clearly improves with increasing energy. The He+H2 system was used in the present work as it was the only suitable one for which exact calculations were available in the literature for comparison purposes. For heavier systems the sudden approximation will be valid at much lower energies. © 1979 American Institute of Physics.
引用
收藏
页码:1447 / 1460
页数:14
相关论文
共 46 条
[41]
SUDDEN CENTRIFUGAL POTENTIAL IN SPACE-FIXED SYSTEM - DEPENDENCE OF PROTON-H-2 CROSS-SECTIONS ON CHOICE OF ANGULAR-MOMENTUM PARAMETER
[J].
SCHINKE, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
SCHINKE, R
;
MCGUIRE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
MCGUIRE, P
.
CHEMICAL PHYSICS,
1978,
28
(1-2)
:129
-145
[42]
THEORY OF ANGULAR-MOMENTUM DECOUPLING APPROXIMATIONS FOR ROTATIONAL TRANSITIONS IN SCATTERING
[J].
SECREST, D
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
SECREST, D
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
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:710
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[43]
THEORY OF ROTATIONAL AND VIBRATIONAL ENERGY-TRANSFER IN MOLECULES
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SECREST, D
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
SECREST, D
.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY,
1973,
24
:379
-406
[44]
ROTATIONAL EXCITATION IN AR+N-2 SYSTEM - COMPUTATIONAL STUDY OF OPACITY FUNCTIONS AND DIFFERENTIAL CROSS-SECTIONS BY P-HELICITY DECOUPLING APPROXIMATION
[J].
SHAPIRO, M
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI, DEPT CHEM PHYS, REHOVOT, ISRAEL
SHAPIRO, M
;
TAMIR, M
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI, DEPT CHEM PHYS, REHOVOT, ISRAEL
TAMIR, M
.
CHEMICAL PHYSICS,
1976,
13
(03)
:215
-225
[45]
Thomas J.M, 1977, ADV PHYS ORG CHEM, V15, P63
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ROTATIONALLY INELASTIC MOLECULAR SCATTERING - COMPUTATIONAL TESTS OF SOME SIMPLE SOLUTIONS OF STRONG COUPLING PROBLEM
[J].
TSIEN, TP
论文数:
0
引用数:
0
h-index:
0
机构:
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
TSIEN, TP
;
PARKER, GA
论文数:
0
引用数:
0
h-index:
0
机构:
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
PARKER, GA
;
PACK, RT
论文数:
0
引用数:
0
h-index:
0
机构:
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
PACK, RT
.
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(10)
:5373
-5381
←
1
2
3
4
5
→
共 46 条
[41]
SUDDEN CENTRIFUGAL POTENTIAL IN SPACE-FIXED SYSTEM - DEPENDENCE OF PROTON-H-2 CROSS-SECTIONS ON CHOICE OF ANGULAR-MOMENTUM PARAMETER
[J].
SCHINKE, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
SCHINKE, R
;
MCGUIRE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
UNIV KAISERSLAUTERN,FACHBEREICH PHYS,D-6750 KAISERSLAUTERN,FED REP GER
MCGUIRE, P
.
CHEMICAL PHYSICS,
1978,
28
(1-2)
:129
-145
[42]
THEORY OF ANGULAR-MOMENTUM DECOUPLING APPROXIMATIONS FOR ROTATIONAL TRANSITIONS IN SCATTERING
[J].
SECREST, D
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
SECREST, D
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(02)
:710
-719
[43]
THEORY OF ROTATIONAL AND VIBRATIONAL ENERGY-TRANSFER IN MOLECULES
[J].
SECREST, D
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
SECREST, D
.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY,
1973,
24
:379
-406
[44]
ROTATIONAL EXCITATION IN AR+N-2 SYSTEM - COMPUTATIONAL STUDY OF OPACITY FUNCTIONS AND DIFFERENTIAL CROSS-SECTIONS BY P-HELICITY DECOUPLING APPROXIMATION
[J].
SHAPIRO, M
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI, DEPT CHEM PHYS, REHOVOT, ISRAEL
SHAPIRO, M
;
TAMIR, M
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI, DEPT CHEM PHYS, REHOVOT, ISRAEL
TAMIR, M
.
CHEMICAL PHYSICS,
1976,
13
(03)
:215
-225
[45]
Thomas J.M, 1977, ADV PHYS ORG CHEM, V15, P63
[46]
ROTATIONALLY INELASTIC MOLECULAR SCATTERING - COMPUTATIONAL TESTS OF SOME SIMPLE SOLUTIONS OF STRONG COUPLING PROBLEM
[J].
TSIEN, TP
论文数:
0
引用数:
0
h-index:
0
机构:
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
TSIEN, TP
;
PARKER, GA
论文数:
0
引用数:
0
h-index:
0
机构:
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
PARKER, GA
;
PACK, RT
论文数:
0
引用数:
0
h-index:
0
机构:
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
BRIGHAM YOUNG UNIV,DEPT CHEM,PROVO,UT 84602
PACK, RT
.
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(10)
:5373
-5381
←
1
2
3
4
5
→