BOND-DISTANCE AND BOND-ANGLE CONSTRAINTS IN REACTION-PATH DYNAMICS CALCULATIONS

被引:42
作者
LU, DH
TRUHLAR, DG
机构
[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
[2] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
关键词
D O I
10.1063/1.465181
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
Projection operator techniques for enforcing bond-distance and bond-angle constraints in reaction-path dynamics calculations are presented. These techniques provide a systematic method for carrying out reduced-dimensionality calculations in generalized normal mode coordinates with constrained values for selected internal coordinates. The methods are illustrated with generalized transition-state theory and multidimensional semiclassical tunneling calculations for the reactions OH+H-2-->H2O+H and CH3+H-2-CH4+H in which one or more bond lengths and/or bond angles is held fixed.
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页码:2723 / 2738
页数:16
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