Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

Journal of Chemical Physics

Volumn 137, Issue 15, 2012, Pages

  Cammi, R ^a   Cappelli, C ^b,c   Mennucci, B ^b   Tomasi, J ^b  

^a UNIVERSITY OF PARMA   (Italy)

^b UNIVERSITY OF PISA   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY;

DENSE MEDIUM; DIBORANE; ELECTRONIC CHARGE DISTRIBUTION; EQUILIBRIUM GEOMETRIES; EXTREME PRESSURE; HARMONIC VIBRATIONAL FREQUENCIES; HIGH PRESSURE; METHOD OF ANALYSIS; MOLECULAR GEOMETRIES; MOLECULAR SOLUTE; MOLECULAR SYSTEMS; PARALLEL APPLICATION; POLARIZABLE CONTINUUM MODEL; QUANTUM-CHEMICAL METHODS; SOLVENT EFFECTS; STANDARD CONDITIONS; TEST CASE;

HARMONIC ANALYSIS;

EID: 84962339934     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4757285     Document Type: Article

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