EXCITATION OF THE FINE-STRUCTURE TRANSITIONS OF O(3PJ) IN COLLISIONS WITH ORTHO-H2 AND PARA-H2

被引:83
作者
JAQUET, R
STAEMMLER, V
SMITH, MD
FLOWER, DR
机构
[1] RUHR UNIV BOCHUM,LEHRSTUHL THEORET CHEM,W-4300 BOCHUM,GERMANY
[2] UNIV DURHAM,DEPT PHYS,DURHAM DH1 3LE,ENGLAND
关键词
D O I
10.1088/0953-4075/25/1/030
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Ab initio calculations at the SCF and CEPA levels have been performed for the interaction potential between O(3P) and H-2(X 1-SIGMA(g)+) at separations in the van der Waals region. Potential curves for 3-SIGMA-, 3-PI (collinear approach), 3A2, 3B1, 3B2 (orthogonal approach) and 3A' (45-degrees approach) are presented and used in quantum mechanical close coupling calculations of the cross sections for the de-excitation of fine structure transitions in O(3P(J)) by ortho- and para-H-2. The rate coefficients for these and the reverse transitions are evaluated for a wide range of temperatures.
引用
收藏
页码:285 / 297
页数:13
相关论文
共 29 条
[1]   OPTICAL REFRACTIVITY OF HIGH-TEMPERATURE GASES .1. EFFECTS RESULTING FROM DISSOCIATION OF DIATOMIC GASES [J].
ALPHER, RA ;
WHITE, DR .
PHYSICS OF FLUIDS, 1959, 2 (02) :153-161
[2]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[3]   PERTURBED HARTREE-FOCK THEORY .I. DIAGRAMMATIC DOUBLE-PERTURBATION ANALYSIS [J].
CAVES, TC ;
KARPLUS, M .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (09) :3649-&
[4]  
Cohen H. D., 1965, J CHEM PHYS, V43, P534
[5]   CHEMICAL KINETIC DATA SHEETS FOR HIGH-TEMPERATURE CHEMICAL-REACTIONS [J].
COHEN, N ;
WESTBERG, KR .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1983, 12 (03) :531-590
[6]   AN ABINITIO DESCRIPTION OF THE EXCITED-STATES OF THE REACTION O(3P, 1D) + H2-]OH(2PI,2SIGMA+) + H - AN ATTEMPT TO DESCRIBE SEVERAL POTENTIAL-ENERGY SURFACES WITH CONSTANT ACCURACY [J].
DURAND, G ;
CHAPUISAT, X .
CHEMICAL PHYSICS, 1985, 96 (03) :381-407
[7]  
FINK R, 1991, IN PRESS
[8]   EXCITATION OF FINE-STRUCTURE TRANSITIONS IN O BY H-2 [J].
FLOWER, DR .
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 1990, 242 (01) :P1-P3
[9]   REACTION-RATES FOR O+HD-]OH+D AND O+HD-]OD+H [J].
GARRETT, BC ;
TRUHLAR, DG .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 31 (01) :17-31
[10]  
Huber K. P., 1979, MOL SPECTRA MOL STRU