Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 79, Issue 1, 2009, Pages

  Rivelino, Roberto ^a   Malaspina, Thaciana ^b   Fileti, Eudes E ^c  

^a FEDERAL UNIVERSITY OF BAHIA   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c UNIVERSIDADE FEDERAL DO ABC   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL REACTIONS; CHEMICAL REACTIVITY; ELECTRON DENSITY MEASUREMENT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; FULLERENES; HYDROXYLATION; INFRARED SPECTROSCOPY; MOLECULAR SPECTROSCOPY; POLARIZATION; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; VIBRATIONAL SPECTRA; WAVE FUNCTIONS;

BASIS SETS; CORRELATION FUNCTIONAL; DEPOLARIZATION RATIOS; DEPOLARIZED LIGHT SCATTERINGS; DFT LEVELS; ELECTRON DENSITIES; FREQUENCY CALCULATIONS; FULLERENOLS; GAUSSIAN; GEOMETRY OPTIMIZATIONS; HARMONIC APPROXIMATIONS; HYDROXYLATED FULLERENES; MOLECULAR PROPERTIES; RAMAN ABSORPTIONS; SPECTRAL ABSORPTIONS; STRUCTURE ANALYSIS; SYSTEMATIC STUDIES;

DENSITY FUNCTIONAL THEORY;

EID: 59149104728     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.79.013201     Document Type: Article

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