DVR3D - PROGRAMS FOR FULLY POINTWISE CALCULATION OF VIBRATIONAL-SPECTRA

被引：29

作者：

HENDERSON, JR ^{[1
]}

LESUEUR, CR ^{[1
]}

TENNYSON, J ^{[1
]}

机构：

[1] UNIV LONDON UNIV COLL, DEPT PHYS & ASTRON, GOWER ST, LONDON WC1E 6BT, ENGLAND

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1993年 / 75卷 / 03期

关键词：

D O I：

10.1016/0010-4655(93)90050-M

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

DVR3D calculates rotationless (J = 0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, for a given potential energy surface. The program uses a discrete variable representation (DVR) based on Gauss-Legendre and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully pointwise representation of the wavefunctions. Successive diagonalisation and truncation is implemented for 4 of the possible 6 possible coordinate orderings. DVR3D is best used for problems for which many (several hundred) vibrational states are required. Given appropriate dipole surfaces, the accompanying program DIPJ0DVR computes vibrational band intensities for wavefunctions generated by DVR3D.

引用

页码：379 / 395

页数：17

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