INTEGRATION OF THE CLASSICAL EQUATIONS OF MOTION ON ABINITIO MOLECULAR-POTENTIAL ENERGY SURFACES USING GRADIENTS AND HESSIANS - APPLICATION TO TRANSLATIONAL ENERGY-RELEASE UPON FRAGMENTATION

被引：246

作者：

HELGAKER, T ^{[1
]}

UGGERUD, E ^{[1
]}

JENSEN, HJA ^{[1
]}

机构：

[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS,DENMARK

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(90)80068-O

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 method for calculating classical trajectories on molecular ab initio potential energy surfaces is presented. The equations of motion are integrated on a sequence of model surfaces constructed from analytically calculated molecular gradients and Hessians. The method avoids the explicit calculation of the total surface and is therefore applicable whenever the gradient and Hessian can be calculated. The method is applied to the unimolecular fragmentations of H3 and CH2OH+, yielding the translational energy released upon separation of the products. © 1990.

引用

页码：145 / 150

页数：6

共 15 条

[1]

[Anonymous], 1980, PRACTICAL METHODS OP

[2] A NEW POPULATION ANALYSIS BASED ON ATOMIC POLAR TENSORS [J].