Program package for numerical solving time-independent Schrödinger equation for vibrational problems: Inclusion of coordinate dependent reduced masses

Vibrational Spectroscopy

Volumn 58, Issue , 2012, Pages 153-162

  Pirc, Gordana ^a   Mavri, Janez ^a   Stare, Jernej ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

Anharmonic potential; Hydrogen bonds; Proton transfer; Reduced mass; Schr dinger equation; Vibrational analysis

Indexed keywords

ANHARMONIC POTENTIAL; BOND DISTANCE; CHEMICAL PROBLEMS; CHEMICAL SYSTEMS; COMPUTATIONAL DATA; CUBIC SPLINE; DINGER EQUATION; EXPERIMENTAL DATA; FOURIER GRID; GAUSSIANS; HYDROGEN DYNAMICS; HYPERSURFACE; INTERNAL COORDINATES; MATRIX; POTENTIAL ENERGY HYPER SURFACES; PROGRAM PACKAGES; QUANTUM CHEMICAL CALCULATIONS; REDUCED MASS; UNIFORM GRIDS; VIBRATIONAL ANALYSIS; VIBRATIONAL HAMILTONIAN; VIBRATIONAL PROBLEMS;

HAMILTONIANS; HYDROGEN BONDS; POTENTIAL ENERGY SURFACES; PROTON TRANSFER; QUANTUM CHEMISTRY; SODIUM; SOFTWARE PACKAGES;

EIGENVALUES AND EIGENFUNCTIONS;

EID: 84855760078     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2011.11.003     Document Type: Article

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