O-H anharmonic vibrational motions in Cl-⋯(CH 3OH)1-2 ionic clusters. Combined IRPD experiments and AIMD simulations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 119, Issue , 2014, Pages 12-17

  Beck, Jordan P ^a   Cimas, Alvaro ^b   Lisy, James M ^c   Gaigeot, Marie Pierre ^b,d  

^a Department of Pharmaceutical Sciences   (United States)

^b UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^c UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^d INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

DFT MD; Dynamical spectra; IR PD; Vibrational anharmonicities; Vibrational spectroscopy

Indexed keywords

ANHARMONIC VIBRATIONAL CALCULATIONS; ANHARMONICITIES; DFT-MD; EVAPORATIVE COOLING; FIRST HYDRATION SHELL; IR-PD; MOLECULAR DYNAMICS SIMULATIONS; VIBRATIONAL MOTIONS;

EVAPORATIVE COOLING SYSTEMS; EXPERIMENTS; HYDRATION; METHANOL; MOLECULAR DYNAMICS; VIBRATIONAL SPECTROSCOPY;

CHLORINE COMPOUNDS;

ANION; CHLORINE; METHANOL;

ARTICLE; CHEMISTRY; DFT-MD; DYNAMICAL SPECTRA; INFRARED SPECTROPHOTOMETRY; IR-PD; MOLECULAR DYNAMICS; MOTION; QUANTUM THEORY; VIBRATIONAL ANHARMONICITIES; VIBRATIONAL SPECTROSCOPY;

DFT-MD; DYNAMICAL SPECTRA; IR-PD; VIBRATIONAL ANHARMONICITIES; VIBRATIONAL SPECTROSCOPY;

ANIONS; CHLORINE; METHANOL; MOLECULAR DYNAMICS SIMULATION; MOTION; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED;

EID: 84888295760     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.05.073     Document Type: Article

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