Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

Journal of Chemical Physics

Volumn 118, Issue 16, 2003, Pages 7215-7225

  Neugebauer, Johannes ^a   Hess, Bernd A ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRON RESONANCE; HYDROGEN SULFIDE; MOLECULAR DYNAMICS; NUMERICAL ANALYSIS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; WATER;

ANHARMONIC RESONANCE EFFECT; CORRELATION-CORRECTED VIBRATIONAL SELF-CONSISTENT FIELD CALCULATION; DENSITY FUNCTIONAL THEORY; POLYATOMIC MOLECULE;

MOLECULAR VIBRATIONS;

EID: 0038737960     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1561045     Document Type: Article

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