Simulations of vibrational spectra from classical trajectories: Calibration with ab initio force fields

Journal of Chemical Physics

Volumn 127, Issue 8, 2007, Pages

  Horníček, Jan ^a,b   Kaprálová, Petra ^b   Boǔ, Petr ^b  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DICHROISM; HARMONIC ANALYSIS; INFRARED ABSORPTION; VIBRATIONAL SPECTRA;

AB INITIO FORCE FIELDS; HARMONIC FORCE FIELDS; HARMONIC SYSTEMS; RAMAN OPTICAL ACTIVITY;

MOLECULAR DYNAMICS;

EID: 34548408316     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2756837     Document Type: Article

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