Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1996TR41900006|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.