BASIS SET INDEPENDENT METHODS IN TIME-DEPENDENT DYNAMICS

被引：5

作者：

BILLING, GD

机构：

[1] Department of Chemistry H.C.Ørsted Institute, University of Copenhagen

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 63卷 / 1-3期

关键词：

D O I：

10.1016/0010-4655(91)90236-E

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

An approximate basis set independent approach for treating the dynamics of large systems is proposed and a number of examples for the use of the method are given.

引用

页码：38 / 50

页数：13

共 19 条

[1] ENERGY-TRANSFER IN POLYATOMIC-MOLECULES ANHARMONIC COUPLINGS IN H+-CF4 COLLISIONS [J].

BILLING, GD .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (10) :1663-1668

[2] A CLASSICAL PATH APPROACH TO REACTIVE SCATTERING .2. APPARATUS FOR 3-DIMENSIONAL APPLICATIONS [J].

BILLING, GD ;

MUCKERMAN, JT .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (11) :6830-6838

[3] SEMI-CLASSICAL CALCULATION OF ENERGY-TRANSFER IN POLYATOMIC-MOLECULES .4. A GRAPHIC METHOD FOR SOLUTION OF THE M-QUANTUM CASE [J].

BILLING, GD .

CHEMICAL PHYSICS, 1980, 51 (03) :417-426

[4] QUANTUM-CLASSICAL REACTION-PATH MODEL FOR CHEMICAL-REACTIONS .1. THEORY AND COLLINEAR ATOM-DIATOM CASE [J].

BILLING, GD .

CHEMICAL PHYSICS, 1984, 89 (02) :199-218

[5] QUANTUM-CLASSICAL REACTION-PATH MODEL FOR CHEMICAL-REACTIONS .2. 3D APPLICATIONS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1989, 135 (03) :423-436

[6]

BILLING GD, 1984, COMPUT PHYS REP, V1, P237, DOI 10.1016/0167-7977(84)90006-6

[7] ELECTRON-HOLE PAIR VERSUS PHONON EXCITATION IN MOLECULE SURFACE COLLISIONS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1987, 116 (02) :269-282

[8]

BILLING GD, 1977, CHEM PHYS LETT, V48, P342

[9]

BILLING GD, IN PRESS CHEM PHYS

[10]

CACCIATORE M, 1989, SURF SCI, V217, pL391, DOI 10.1016/0039-6028(89)90429-9

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