POTENTIAL OPTIMIZED DISCRETE VARIABLE REPRESENTATION

被引：576

作者：

ECHAVE, J

CLARY, DC

机构：

[1] Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, Lensfield Road

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)85330-D

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 new discrete variable representation (DVR) is proposed where the eigenstates of one-dimensional reference Hamiltonians are used to obtain the DVR localized basis functions. The method is applied to two model vibrational problems, the two- and three-dimensional Henon-Heiles potentials, for which it is found to be much more efficient than the usual DVR and distributed Gaussian basis methods.

引用

页码：225 / 230

页数：6

共 20 条

[1] BACIC Z, 1987, J CHEM PHYS, V86, P3065
[2] BACIC Z, 1990, J CHEM PHYS, V92, P2344, DOI 10.1063/1.457976
[3] HIGHLY EXCITED VIBRATIONAL LEVELS OF FLOPPY TRIATOMIC-MOLECULES - A DISCRETE VARIABLE REPRESENTATION - DISTRIBUTED GAUSSIAN-BASIS APPROACH
BACIC, Z
LIGHT, JC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (08) : 4594 - 4604
[4] THEORETICAL METHODS FOR ROVIBRATIONAL STATES OF FLOPPY MOLECULES
BACIC, Z
LIGHT, JC
[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1989, 40 : 469 - 498
[5] AN EFFICIENT PROCEDURE FOR THE CALCULATION OF THE VIBRATIONAL-ENERGY LEVELS OF ANY TRIATOMIC MOLECULE
CARTER, S
HANDY, NC
[J]. MOLECULAR PHYSICS, 1986, 57 (01) : 175 - 185
[6] DETERMINATION OF THE BOUND AND QUASI-BOUND STATES OF AR-HCL VANDERWAALS COMPLEX - DISCRETE VARIABLE REPRESENTATION METHOD
CHOI, SE
LIGHT, JC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (04) : 2129 - 2145
[7] A NUMERICAL VARIATIONAL METHOD FOR CALCULATING VIBRATION INTERVALS OF BENT TRIATOMIC-MOLECULES
CROPEK, D
CARNEY, GD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) : 4280 - 4285
[8] CALCULATION OF MATRIX ELEMENTS FOR ONE-DIMENSIONAL QUANTUM-MECHANICAL PROBLEMS
DICKINSON, AS
CERTAIN, PR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (09) : 4209 - +
[9] ENERGY LEVELS OF 1- AND 2-DIMENSIONAL ANHARMONIC OSCILLATORS
ENDRES, PF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 798 - &
[10] ON DISTRIBUTED GAUSSIAN BASES FOR SIMPLE-MODEL MULTIDIMENSIONAL VIBRATIONAL PROBLEMS
HAMILTON, IP
LIGHT, JC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (01) : 306 - 317

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