ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A bond-energy formula deduced by means of the Hellmann-Feynman theorem is applied to selected simple hydrocarbons. The required potentials at the nuclei are calculated with the help of large basis-set expansions including polarization functions. The carbon-carbon bond energy of ethane is evaluated at ∼ 70 kcal mol-1. The CC bond energies of ethane, ethylene, acetylene, benzene, and cyclopropane are approximately in a ratio of 1: 2.0: 3.0: 1.65 1.0. Limitations and possible improvements in future applications of this energy formula are discussed. © 1995 John Wiley & Sons, Inc.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560550605
