THE IMPROVEMENT OF THE TDSCF METHOD FOR A REACTION COORDINATE COUPLED TO A HEAT BATH

被引：12

作者：

BILLING, GD ^{[1
]}

JOLICARD, G ^{[1
]}

机构：

[1] UNIV BESANCON, PHYS MOLEC LAB, F-25030 BESANCON, FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)87020-9

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 coupled to a heat bath of harmonic oscillators and show that it is possible to introduce a simple correction to the SCF scheme such that good agreement with exact numbers is obtained for the tunneling probability.

引用

页码：75 / 80

页数：6

共 11 条

[1] SEMICLASSICAL THEORY FOR ATOM-SURFACE SCATTERING - CALCULATIONS ON AR+W(110) [J].

BILLING, GD .

CHEMICAL PHYSICS, 1983, 74 (02) :143-152

[2] THE DYNAMICS OF MOLECULE SURFACE INTERACTION [J].

BILLING, GD .

COMPUTER PHYSICS REPORTS, 1990, 12 (06) :383-450

[3] ON A SEMI-CLASSICAL APPROACH TO ENERGY-TRANSFER BY ATOM MOLECULE SURFACE COLLISIONS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1982, 70 (03) :223-239

[4] APPLICABILITY OF CLASSICAL TRAJECTORY EQUATIONS IN INELASTIC-SCATTERING THEORY [J].

BILLING, GD .

CHEMICAL PHYSICS LETTERS, 1975, 30 (03) :391-393

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

BILLING, GD .

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

[6] TIME-DEPENDENT MEAN-FIELD APPROACH TO MOLECULE SURFACE SCATTERING AT FINITE TEMPERATURES [J].

JACKSON, B .

COMPUTER PHYSICS COMMUNICATIONS, 1991, 63 (1-3) :154-170

[7] MULTICONFIGURATION TIME-DEPENDENT SELF-CONSISTENT FIELD APPROXIMATIONS IN THE NUMERICAL-SOLUTION OF QUANTUM DYNAMIC PROBLEMS [J].

KOTLER, Z ;

NERIA, E ;

NITZAN, A .

COMPUTER PHYSICS COMMUNICATIONS, 1991, 63 (1-3) :243-258

[8] MULTICONFIGURATION TIME-DEPENDENT SELF-CONSISTENT FIELD APPROXIMATION FOR CURVE CROSSING IN PRESENCE OF A BATH - A FAST FOURIER-TRANSFORM STUDY [J].

KOTLER, Z ;

NITZAN, A ;

KOSLOFF, R .

CHEMICAL PHYSICS LETTERS, 1988, 153 (06) :483-489

[9] TIME-DEPENDENT SELF-CONSISTENT FIELD (TDSCF) APPROXIMATION FOR A REACTION COORDINATE COUPLED TO A HARMONIC BATH - SINGLE AND MULTIPLE CONFIGURATION TREATMENTS [J].

MAKRI, N ;

MILLER, WH .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (10) :5781-5787

[10] THE MULTI-CONFIGURATIONAL TIME-DEPENDENT HARTREE APPROACH [J].

MEYER, HD ;

MANTHE, U ;

CEDERBAUM, LS .

CHEMICAL PHYSICS LETTERS, 1990, 165 (01) :73-78

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