The time-dependent discrete variable representation method in molecular dynamics

被引：45

作者：

Billing, GD ^{[1
]}

Adhikari, S ^{[1
]}

机构：

[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00358-4

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：

We discuss and present details of a newly formulated time-dependent discrete variable representation (DVR) method for molecular scattering. As a numerical example we consider the tunneling through an Eckart barrier. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：197 / 204

页数：8

共 12 条

[1] The Hermite correction method for nonadiabatic transitions [J].

Adhikari, S ;

Billing, GD .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (01) :48-53

[2]

ADHIKARI S, IN PRESS J CHEM PHYS

[3]

Billing G. D., 1997, ADV MOL DYNAMICS CHE

[4] Quantum corrections to the classical path equations: Multitrajectory and Hermite corrections [J].

Billing, GD .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (11) :4286-4294

[5] CLASSICAL PATH METHOD IN INELASTIC AND REACTIVE SCATTERING [J].

BILLING, GD .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1994, 13 (02) :309-335

[6]

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

[7] Trajectory driven second quantization approach to quantum dynamics [J].

Billing, GD .

CHEMICAL PHYSICS, 1999, 242 (03) :341-351

[8] Second quantization formulation of molecular dynamics [J].

Billing, GD .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (20) :4687-4694

[9]

BILLING GD, 1920, LECT NOTES CHEM

[10]

Cullum J. K., 1985, LANCZOS ALGORITHMS L

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