Efficient pointwise representations for vibrational wave functions: Eigenfunctions of H/sup +//sub 3/

Journal Article · Wed Feb 01 00:00:00 EST 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.456071· OSTI ID:6795091

Whitnell, R M; Light, J C

The successive truncation--diagonalization method described in previous work (Z. Bac-breveic, R. M. Whitnell, D. Brown and J. C. Light, Comp. Phys. Comm. (to be published)) is generalized to a three-dimensional discrete variable representation (DVR). The use of the 3D DVR leads to a sparse Hamiltonian matrix that makes the transformations used in the successive truncation-diagonalization technique very efficient. The method is applied to J = 0 H/sup +//sub 3/ using a hyperspherical coordinate system. Full symmetry adaptation of the DVR is used allowing a complete resolution of the vibrational eigenfunctions into the D/sub 3//sub h/ irreducible representations. Converged eigenvalues up to approx.20 000 cm/sup -1/ are reported for all representations. This method is thereby shown to be both efficient and accurate for calculating triatomic vibrational states with large amplitude motion.

• Research Organization: The Department of Chemistry and the James Franck Institute, The University of Chicago, Chicago, Illinois 60637
• OSTI ID: 6795091
• Journal Information: J. Chem. Phys.; (United States), Vol. 90:3
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HYDROGEN IONS 1 PLUS
VIBRATIONAL STATES
AMPLITUDES
MOLECULAR IONS
OSCILLATION MODES
POLYATOMIC MOLECULES
WAVE FUNCTIONS
CATIONS
CHARGED PARTICLES
ENERGY LEVELS
EXCITED STATES
FUNCTIONS
HYDROGEN IONS
IONS
MOLECULES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory