The r0 structural parameters, conformational stability, barriers to internal rotation, and vibrational assignments for trans and gauche ethanol

Journal of Molecular Structure

Volumn 985, Issue 2-3, 2011, Pages 202-210

  Durig, James R ^a   Deeb, Hamoudeh ^a   Darkhalil, Ikhlas D ^a   Klaassen, Joshua J ^a   Gounev, Todor K ^a   Ganguly, Arindam ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

Author keywords

ab initio calculations; Barriers to internal rotation; Ethanol; r0 Structural parameters; Xenon solutions

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO MP2; AMBIENT TEMPERATURES; BAND CONTOURS; BARRIERS TO INTERNAL ROTATIONS; CENTRIFUGAL DISTORTION CONSTANTS; CONFORMATIONAL STABILITIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENTHALPY DIFFERENCES; ETHYL ALCOHOLS; EXPERIMENTAL VALUES; FUNDAMENTAL MODES; GAUCHE CONFORMER; HARMONIC FORCE FIELDS; HEAVY ATOMS; INFRARED INTENSITY; INFRARED SPECTRUM; ISOTOPOMERS; ROTATIONAL CONSTANTS; STABLE CONFORMERS; STRUCTURAL PARAMETER; VARIABLE TEMPERATURE; VIBRATIONAL ASSIGNMENT; VIBRATIONAL FREQUENCIES; XENON SOLUTIONS;

CALCULATIONS; CENTRIFUGATION; DENSITY FUNCTIONAL THEORY; ETHANOL; ROTATION; SPECTROSCOPY;

XENON;

EID: 78650676787     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.10.043     Document Type: Article

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