Resonance raman spectra of TNT and RDX using vibronic theory, excited-state gradient, and complex polarizability approximations

Journal of Physical Chemistry A

Volumn 116, Issue 30, 2012, Pages 7862-7872

  Al Saidi, W A ^a   Asher, Sanford A ^b   Norman, Patrick ^c  

^a University of Pittsburgh   (United States)

^b UNIVERSITY OF PITTSBURGH   (United States)

^c LINKÖPING UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE SOLUTIONS; CROSS SECTION; DENSITY FUNCTIONAL THEORIES (DFT); EXCHANGE-CORRELATION FUNCTIONALS; GASPHASE; INTERNAL ROTATIONS; LOW ENERGIES; METHYL GROUP; NITRO GROUP; POLARIZABILITIES; RAMAN CROSS SECTIONS; RESONANCE ENHANCED; RESONANCE RAMAN; RESONANCE RAMAN SPECTRA; ROOM TEMPERATURE; SOLID-PHASE; VIBRATIONAL BANDS;

ACETONITRILE; DENSITY FUNCTIONAL THEORY; EXCITED STATES; FUNCTIONAL GROUPS; NITROGEN OXIDES; OPTICAL PROPERTIES; POLARIZATION; RESONANCE;

ISOMERS;

EID: 84864770665     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp303920c     Document Type: Article

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