Modulation of the electronic structure of polyconjugated organic molecules by geometry relaxation: A discussion based on local Raman parameters

Journal of Molecular Structure

Volumn 993, Issue 1-3, 2011, Pages 26-37

  Castiglioni, Chiara ^a,b   Milani, Alberto ^a   Fazzi, Daniele ^b   Negri, Fabrizia ^c  

^a POLITECNICO DI MILANO   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

DFT calculations; Electron phonon coupling; Raman activity; Vibrational dynamics

Indexed keywords

AVERAGE DEGREE; C-C BONDS; CHEMICAL SUBSTITUTION; CONFORMATION CHANGE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; EFFECTIVE CONJUGATION COORDINATE THEORIES; ELECTRON-PHONON COUPLING; ENVIRONMENT EFFECTS; GEOMETRY RELAXATION; ORGANIC MOLECULES; RAMAN ACTIVITIES; RAMAN PARAMETERS; RAMAN RESPONSE; RAMAN SPECTRA; RAMAN SPECTRUM; SPECTROSCOPIC FEATURES; STRUCTURAL PARAMETER; VIBRATIONAL DYNAMICS;

ELECTRON CORRELATIONS; ELECTRON-PHONON INTERACTIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; RAMAN SCATTERING; RAMAN SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 79955464542     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.12.021     Document Type: Conference Paper

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