Ab initio bond strengths in ethylene and acetylene

Journal Article · Wed Jul 18 04:00:00 EDT 1990 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00171a047· OSTI ID:6548772

Wu, C J; Carter, E A ^[1]

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1. Univ. of California, Los Angeles (USA)

Accurate determinations of bond dissociation energies (BDEs) are essential or quantifying the thermodynamics of chemical reactions. The sequential C-H and C-C bond strengths in simple unsaturated hydrocarbons are very poorly known. Up to this point, no high-level ab initio calculations for other BDEs in C{sub 2}H{sub 4} and C{sub 2}H{sub 2} have been performed. Herein the authors report the first systematic study of all of the BDEs in C{sub 2}H{sub 4} and C{sub 2}H{sub 2}, using ab initio generalized valence bond (GVB) and correlation-consistent configuration interaction (CCCI) theory within a DZP basis set, a method developed for calculating accurate (within 1-5 kcal/mol) dissociation energies for single and double bonds.

• OSTI ID: 6548772
• Journal Information: Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 112:15; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACETYLENE
ALKENES
ALKYNES
CALCULATION METHODS
CHEMICAL BONDS
CONFIGURATION INTERACTION
DATA ANALYSIS
DISSOCIATION ENERGY
ENERGY
ETHYLENE
HYDROCARBONS
MATHEMATICAL MODELS
ORGANIC COMPOUNDS