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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3457

Title: The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study
Authors: MARTIN, Jan
Taylor, PR
Issue Date: 1996
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 248(5-6). p. 336-344
Abstract: The anharmonic part of a recently calculated ab initio quartic force field for ethylene has been combined with geometries and harmonic frequencies at higher levels of theory, including expansion to spdfg basis sets and inclusion of core correlation. Resulting fundamentals and ground-state rotational constants have been compared with experiment, Our best estimate for the r(e) geometry is r(e)(CC) = 1.3307(3) Angstrom, r(e)(CH) = 1.0809(3) Angstrom, theta(e)(CCH) = 121.44(3)degrees, which reproduces the experimental rotational constants to 0.01%. The experimental fundamentals and main resonance partners are calculated with a mean absolute error of 2.3 cm(-1). Our best calculated total atomization energy, 531.7(5) kcal/mol, falls within the error bar of the experimental value 531.9(3) kcal/mol.
Notes: UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM. SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186.Martin, JML, LIMBURGS UNIV CENTRUM,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3457
DOI: 10.1016/0009-2614(95)01353-9
ISI #: A1996TR41900006
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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