FAST REACTIONS BETWEEN DIATOMIC AND POLYATOMIC-MOLECULES

被引:18
作者
STOECKLIN, T
CLARY, DC
机构
[1] UNIV CAMBRIDGE,DEPT CHEM,LENSFIELD RD,CAMBRIDGE CB2 1EW,ENGLAND
[2] LAB PHYSICOCHIM THEOR,351 COURS LIBERAT,F-33405 TALENCE,FRANCE
关键词
D O I
10.1021/j100197a039
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
Calculations of rate constants are presented for fast neutral reactions between polar diatomic and polyatomic molecules. The method applies the infinite-order sudden approximation to treat the rotations of the diatomic molecule and a rotationally adiabatic approximation with asymmetric top wavefunctions to describe the rotations of the polyatomic. A capture approximation is used to calculate reaction cross sections and rate constants. The interaction potential is expressed as a sum of dipole-dipole and dispersion contributions. The calculated rate constants compare well with analytical formulas derived for the limits of high and very low temperatures. The NaO + H2O, NaO + O3, CH + CH2O, and SH + NO2 reactions are considered as examples and calculated rate constants are compared with experiment for these four fast reactions. Quite good agreement is obtained for the NaO + O3 and CH + CH2O reactions.
引用
收藏
页码:7346 / 7351
页数:6
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