ON THE NUMERICAL-SOLUTION OF THE MULTIDIMENSIONAL VIBRATIONAL TIME-INDEPENDENT SCHROEDINGER EQUATION

被引:9
作者
ALVAREZCOLLADO, JR [1 ]
BUENKER, RJ [1 ]
机构
[1] BERG UNIV WUPPERTAL,GESAMTH SCH,WUPPERTAL,GERMANY
关键词
D O I
10.1002/jcc.540130203
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A preliminary study of the capability of the finite difference and finite element methods (FDM, FEM) to evaluate eigenvalues of one-, two-, and three-dimensional self-adjoint operators is reported with reference to applications dealing with the description of vibrational levels. Results of harmonic oscillator model potentials and ab initio PES for the water molecule are obtained by using the FDM. In spite of the large matrices used, low accuracy, nonvariational results are found. A different method, based on FEM and normal coordinates, is therefore proposed. Two nearly harmonic cases are studied and it is shown that variational results with higher accuracy can be obtained with a moderate cost. The vibrational levels of the water molecule are also calculated in order to compare the results with those of the FDM treatment.
引用
收藏
页码:135 / 141
页数:7
相关论文
共 72 条
[41]   LOCAL GROUP MODES AND THE DYNAMICS OF INTRAMOLECULAR ENERGY-TRANSFER ACROSS A HEAVY-ATOM [J].
LOPEZ, V ;
FAIREN, V ;
LEDERMAN, SM ;
MARCUS, RA .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5494-5503
[42]   VARIATIONAL CALCULATION OF LOWER VIBRATIONAL-ENERGY LEVELS OF FORMALDEHYDE X1A1 [J].
MAESSEN, B ;
WOLFSBERG, M .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (10) :4651-4662
[43]   A BAND-LANCZOS METHOD FOR COMPUTING MATRIX-ELEMENTS OF A RESOLVENT [J].
MEYER, HD ;
PAL, S .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (10) :6195-6204
[44]   GENERAL INTERNAL MOTION OF MOLECULES CLASSICAL QUANTUM-MECHANICAL HAMILTONIAN [J].
MEYER, R ;
GUNTHARD, HH .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1510-&
[45]   ON INVARIANCE OF LOCALIZED HAMILTONIANS UNDER FEASIBLE ELEMENTS OF THE NUCLEAR PERMUTATION INVERSION GROUP [J].
NATANSON, GA .
ADVANCES IN CHEMICAL PHYSICS, 1985, 58 :55-126
[46]   NUMERICAL-SOLUTION OF EIGENVALUES FOR THE SCHRODINGER-EQUATION .2. [J].
NEUBERGER, JW ;
NOID, DW .
CHEMICAL PHYSICS LETTERS, 1984, 112 (05) :393-395
[47]   NUMERICAL-SOLUTION OF EIGENVALUES FOR THE SCHRODINGER-EQUATION [J].
NEUBERGER, JW ;
NOID, DW .
CHEMICAL PHYSICS LETTERS, 1984, 104 (01) :1-3
[48]   QUANTUM REACTIVE SCATTERING IN 3 DIMENSIONS USING HYPERSPHERICAL (APH) COORDINATES - THEORY [J].
PACK, RT ;
PARKER, GA .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (07) :3888-3921
[49]   UNITARY QUANTUM TIME EVOLUTION BY ITERATIVE LANCZOS REDUCTION [J].
PARK, TJ ;
LIGHT, JC .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (10) :5870-5876
[50]  
PARLETT B. N., 1980, SYMMETRIC EIGENVALUE, DOI DOI 10.1137/1.9781611971163