DFT calculation of the chromyl nitrate, CrO2(NO3)2. The molecular force field

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 69, Issue 3, 2008, Pages 1027-1043

  Brandan S A ^a   Roldan M L ^a   Socolsky, C ^a   Ben Altabef, A ^a  

^a UNIVERSIDAD NACIONAL DE TUCUMÁN   (Argentina)

Author keywords

Coordination bidentate; Coordination monodentate; CrO2(NO3)2; DFT; Force field; Molecular geometry; Theoretical study; Vibrational spectra

Indexed keywords

CHARGE DENSITY; DENSITY FUNCTIONAL THEORY; KNOWLEDGE ACQUISITION; RAMAN SCATTERING; VIBRATIONAL SPECTRA;

CHROMYL NITRATE; COORDINATION BIDENTATES; COORDINATION MONODENTATES; HARMONIC VIBRATIONAL FREQUENCIES; LIQUID PHASES; MOLECULAR FORCE FIELDS; MOLECULAR GEOMETRY; THEORETICAL STUDY;

CHROMIUM COMPOUNDS;

CHROMIUM; NITRATE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY; VIBRATION;

CHROMIUM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITRATES; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 43049094794     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.06.020     Document Type: Article

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