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Theoretical study of the bond dissociation energies of methanol

โœ Scribed by Bauschlicher, Charles W.; Langhoff, Stephen R.; Walch, Stephen P.

Book ID
120610565
Publisher
American Institute of Physics
Year
1992
Tongue
English
Weight
707 KB
Volume
96
Category
Article
ISSN
0021-9606

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Theoretical study of the C๎—ธH bond dissoc
Theoretical study of the C๎—ธH bond dissociation energy of acetylene
โœ Charles W. Bauschlicher Jr.; Stephen R. Langhoff; Peter R. Taylor ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 612 KB

We present a theoretical study of the convergence of the C-H bond dissociation energy (Do) of acetylene with respect to both the one-and n-particle spaces. Our best estimate for Do of 130.1 f 1.0 kcal/mol is slightly below previous theoretical estimates, but substantially above the value determined