Density functional theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: Effect of molecular symmetry and size on Raman intensities

Journal of Molecular Structure

Volumn 563-564, Issue , 2001, Pages 79-87

  Rigolio, M ^a   Castiglioni, C ^a   Zerbi, G ^a   Negri, F ^b  

^a POLITECNICO DI MILANO   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Density functional theory; Polycyclic aromatic hydrocarbons; Quantum chemical calculations; Raman spectroscopy; Vibrational force fields

Indexed keywords

GRAPHITE; POLYCYCLIC AROMATIC HYDROCARBON;

CALCULATION; CHEMICAL STRUCTURE; CONFERENCE PAPER; MOLECULAR SIZE; POLARIZATION; QUANTUM CHEMISTRY; RAMAN SPECTROMETRY; THEORY; VIBRATION;

EID: 0035962487     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(00)00953-4     Document Type: Conference Paper

References (8)