Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

Journal of Chemical Physics

Volumn 137, Issue 23, 2012, Pages

  Petrenko, Taras ^a   Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL EXPRESSIONS; AUTOMATIC CALCULATIONS; AUTOMATIC SIMULATION; COMPUTATIONAL PROCEDURES; EFFICIENT SIMULATION; ELECTRONIC TRANSITION; EXCITATION PROFILE; EXCITED-STATE ENERGY; EXCITED-STATE GEOMETRIES; EXPERIMENTAL SPECTRA; GEOMETRY OPTIMIZATION; HARMONIC APPROXIMATION; HARMONIC OSCILLATOR MODEL; HARMONIC OSCILLATORS; HOT BAND; INDEPENDENT MODE; INTENSITY DISTRIBUTION; MULTI-MODE DAMPING; NORMAL COORDINATE; NUMERICAL INTEGRATIONS; OPTICAL BANDS; RESONANCE RAMAN; RESONANCE RAMAN SPECTRA; TEMPERATURE-INDUCED EFFECTS; TIME DEPENDENT;

EXCITED STATES; GEOMETRY; MOLECULES; WAVE PACKETS;

OSCILLATORS (MECHANICAL);

ARTICLE; AUTOMATION; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; LIGHT RELATED PHENOMENA; MACROMOLECULE; MECHANICS; QUANTUM THEORY; RAMAN SPECTROMETRY; THEORETICAL MODEL;

AUTOMATION; COMPUTER SIMULATION; MACROMOLECULAR SUBSTANCES; MECHANICAL PROCESSES; MODELS, MOLECULAR; MODELS, THEORETICAL; OPTICAL PHENOMENA; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN;

EID: 84871974066     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4771959     Document Type: Article

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