Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

Journal of Chemical Physics

Volumn 130, Issue 7, 2009, Pages

  Erba, Alessandro ^a   Casassa, Silvia ^a   Dovesi, Roberto ^a   Maschio, Lorenzo ^a   Pisani, Cesare ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR SPECTROSCOPY; PROTONS; VIBRATIONAL SPECTRA;

AB-INITIO; ANHARMONIC; ANHARMONIC CORRECTIONS; ANHARMONICITY; DIFFERENT MODES; DISPERSIVE INTERACTIONS; ELECTRON HAMILTONIANS; HARMONIC APPROXIMATIONS; HARTREE-FOCK; LIBRATIONAL BANDS; LIBRATIONAL MODES; LONG RANGES; PEAK STRUCTURES; PERIODIC DENSITY FUNCTIONAL THEORIES;

ICE;

EID: 60749105771     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3076921     Document Type: Article

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