The Gauss-Hermite basis set in a tunneling problem

被引：22

作者：

Adhikari, S ^{[1
]}

Billing, GD ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 309卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00681-8

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 have investigated the dynamics of a reaction coordinate with or without coupling to a heat bath of harmonic oscillators using the classical path theory based on the Hermite correction to Gaussian wavepackets introduced by Billing. The agreement of the tunneling probability with exact numbers demonstrates the validity of the proposed method which is our main objective in this Letter. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：249 / 256

页数：8

共 16 条

[1] Semiclassical reactive scattering: the Hermite correction method in hyperspherical coordinates [J].

Adhikari, S ;

Billing, GD .

CHEMICAL PHYSICS, 1998, 238 (01) :69-84

[2] Hermits correction method in hyperspherical coordinates: Application to chemical reactions [J].

Adhikari, S ;

Billing, GD .

CHEMICAL PHYSICS LETTERS, 1999, 305 (1-2) :109-116

[3] THE IMPROVEMENT OF THE TDSCF METHOD FOR A REACTION COORDINATE COUPLED TO A HEAT BATH [J].

BILLING, GD ;

JOLICARD, G .

CHEMICAL PHYSICS LETTERS, 1994, 221 (1-2) :75-80

[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] Time-dependent quantum dynamics in a Gauss-Hermite basis [J].

Billing, GD .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (12) :5526-5537

[7] QUANTUM CORRECTIONS TO THE CLASSICAL PATH THEORY [J].

BILLING, GD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (08) :5849-5857

[8]

BILLING GD, 1998, ENCY COMPUTATIONAL C, P157

[9] EXTENDED WAVE PACKET DYNAMICS - EXACT SOLUTION FOR COLLINEAR ATOM, DIATOMIC MOLECULE-SCATTERING [J].

COALSON, RD ;

KARPLUS, M .

CHEMICAL PHYSICS LETTERS, 1982, 90 (04) :301-305

[10]

Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376

← 1 2 →