A log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator

被引：54

作者：

Gelabert, R ^{[1
]}

Giménez, X ^{[1
]}

Thoss, M ^{[1
]}

Wang, HB ^{[1
]}

Miller, WH ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 45期

关键词：

D O I：

10.1021/jp0012451

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 log-derivative formulation of the prefactor term appearing in the semiclassical Herman-Kluk propagator is presented. The resulting new expression is found in practice to avoid the branch cut problem which has hampered previous formulations. The enhanced performance of the log-derivative version of the prefactor has been confirmed by testing it on several one- and two-dimensional model problems. This log-derivative algorithm is also incorporated in the forward-backward initial value representation and applied to a model of the double-slit diffraction problem.

引用

页码：10321 / 10327

页数：7

共 37 条

[1] Femtosecond photoelectron spectroscopy of the I2- anion:: A semiclassical molecular dynamics simulation method [J].

Batista, VS ;

Zanni, MT ;

Greenblatt, BJ ;

Neumark, DM ;

Miller, WH .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (08) :3736-3747

[2] SEMICLASSICAL PROPAGATION - PHASE INDEXES AND THE INITIAL-VALUE FORMALISM [J].

CAMPOLIETI, G ;

BRUMER, P .

PHYSICAL REVIEW A, 1994, 50 (02) :997-1018

[3] Nonadiabatic photodissociation dynamics of ICN in the (A)over-tilde continuum:: A semiclassical initial value representation study [J].

Coronado, EA ;

Batista, VS ;

Miller, WH .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (13) :5566-5575

[4] SEMICLASSICAL CALCULATION OF QUANTUM-MECHANICAL WAVE-FUNCTIONS [J].

DELOS, JB .

ADVANCES IN CHEMICAL PHYSICS, 1986, 65 :161-214

[5] Wave packet correlation function approach to H-2(upsilon)+H->H+H-2(upsilon'): Semiclassical implementation [J].

Garashchuk, S ;

Tannor, D .

CHEMICAL PHYSICS LETTERS, 1996, 262 (3-4) :477-485

[6]

GELABERT R, UNPUB

[7]

GELABERT R, 2000, UNPUB J CHEM PHYS

[8]

Gradshteyn I.S., 1994, Tables of Integrals, Series, and Products

[9] Semiclassical wave-packet propagation on potential surfaces coupled by ultrashort laser pulses [J].

Grossmann, F .

PHYSICAL REVIEW A, 1999, 60 (03) :1791-1796

[10] Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers [J].

Guallar, V ;

Batista, VS ;

Miller, WH .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (20) :9922-9936

← 1 2 3 4 →