Vector parametrization of the N-atom problem in quantum mechanics.: II.: Coupled-angular-momentum spectral representations for four-atom systems

被引:66
作者
Gatti, F
Lung, C
Menou, M
Chapuisat, X
机构
[1] Univ Montpellier 2, Lab Struct & Dynam Syst Mol & Solides, CNRS, UMR 5636, F-34095 Montpellier 5, France
[2] Univ Paris 11, Ctr Sci Orsay, Chim Theor Lab, CNRS,URA 0506, F-91405 Orsay, France
关键词
D O I
10.1063/1.476328
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
Within the framework of adapted coupled-angular-momentum spectral representations, the geometrical description of a four-atom molecular system by three Jacobi relative position vectors is shown to result in matrices representing the kinetic energy operator, prediagonalized to a very large extent. A fully diagonal representation is built for the angular (internal and rotational) part of the problem. (C) 1998 American Institute of Physics. [S0021-9606(98)02221-1]
引用
收藏
页码:8821 / 8829
页数:9
相关论文
共 46 条
[1]   ADIABATIC PSEUDOSPECTRAL CALCULATION OF VIBRATIONAL-STATES OF 4 ATOM MOLECULES - APPLICATION TO HYDROGEN-PEROXIDE [J].
ANTIKAINEN, J ;
FRIESNER, R ;
LEFORESTIER, C .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (03) :1270-1279
[2]   COORDINATES FOR MOLECULAR-DYNAMICS - ORTHOGONAL LOCAL SYSTEMS [J].
AQUILANTI, V ;
CAVALLI, S .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1355-1361
[3]  
AQUILANTI V, 1986, THEORY CHEM REACTION
[4]  
BACIC Z, 1990, J CHEM PHYS, V92, P2344, DOI 10.1063/1.457976
[5]   THE ROTATIONAL-VIBRATIONAL SPECTRUM OF SYMMETRICAL NONRIGID TRIATOMICS IN HYPERSPHERICAL COORDINATES - THE H-3+ MOLECULE [J].
BARTLETT, P ;
HOWARD, BJ .
MOLECULAR PHYSICS, 1990, 70 (06) :1001-1029
[6]  
BIEDENHARN LC, 1981, ANGULAR MOMENTUM QUA, P527
[7]  
Canuto C., 2012, Spectral Methods: Fundamentals in Single Domains
[8]   THE VIBRATIONS OF FORMALDEHYDE [J].
CARTER, S ;
PINNAVAIA, N ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1995, 240 (5-6) :400-408
[9]   PRINCIPAL-AXIS HYPERSPHERICAL DESCRIPTION OF N-PARTICLE SYSTEMS - CLASSICAL TREATMENT [J].
CHAPUISAT, X ;
NAUTS, A .
PHYSICAL REVIEW A, 1991, 44 (02) :1328-1351
[10]   PRINCIPAL-AXIS HYPERSPHERICAL DESCRIPTION OF N-PARTICLE SYSTEMS - QUANTUM-MECHANICAL TREATMENT [J].
CHAPUISAT, X .
PHYSICAL REVIEW A, 1992, 45 (07) :4277-4292