Calculations of the infrared and Raman spectra of simple thiols and thiol-water complexes

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1843-1857

  Kieninger, Martina ^a   Ventura, Oscar N ^a  

^a UNIVERSIDAD DE LA REPÚBLICA   (Uruguay)

Author keywords

density functional theory; hydrogen bonded complexes; infrared spectroscopy; Raman spectroscopy; thiols; water complexes

Indexed keywords

AB INITIO; BASIS SETS; CCSD; DENSITY-FUNCTIONAL LEVEL; DFT LEVELS; EXCHANGE-CORRELATION POTENTIAL; FREQUENCY SHIFT; GEOMETRY OPTIMIZATION; HARTREE-FOCK; HYDROGEN-BONDED COMPLEXES; INFRARED AND RAMAN SPECTRA; MOLECULAR ORBITAL LEVELS; PROTEIN CHEMISTRY; PROTON ACCEPTORS; RAMAN ACTIVITIES; SCALING FACTORS; THIOLS; VIBRATIONAL FREQUENCIES; WATER COMPLEXES; WATER MOLECULE;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULAR ORBITALS; MOLECULAR VIBRATIONS; RAMAN SCATTERING; RAMAN SPECTROSCOPY;

COMPLEXATION;

EID: 79953252332     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22890     Document Type: Article

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