✦ LIBER ✦

Theoretical study of the CH bond dissociation energy of acetylene

✍ Scribed by Charles W. Bauschlicher Jr.; Stephen R. Langhoff; Peter R. Taylor

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 612 KB
Volume: 171
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)80047-h

No coin nor oath required. For personal study only.

✦ Synopsis

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 using Stark anticrossing spectroscopy that is asserted to be an upper bound.

📜 SIMILAR VOLUMES

On the CH bond dissociation energy of a

On the CH bond dissociation energy of acetylene

✍ J.A. Montgomery Jr.; G.A. Petersson 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 324 KB

Theoretical study of the CH bond dissoc

Theoretical study of the CH bond dissociation energy of C2H

✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 381 KB

Theoretical study of the bond dissociati

Theoretical study of the bond dissociation energies of propyne (C3H4)

✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 553 KB

Theoretical study of the CH bond dissoc

Theoretical study of the CH bond dissociation energies of CH4, C2H2, C2H4, and H2C2O

✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 554 KB

The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.

The CH dissociation energy of C2H6

✍ Charles W. Bauschlicher Jr.; Harry Partridge 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 429 KB

The C-H bond energy in C2H 6 is computed to be 99.76 \_+ 0.45 kcal/mol, which is in excellent agreement with the most recent experimental values. The calculation of the C-H bond energy by direct dissociation and by an isodesmic reaction is discussed.

The CH bond energy of formaldehyde

✍ William E. Palke; Bernard Kirtman 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 279 KB

In order to compare with recent accurate measurements, the carbon-hydrogen bond energy in formaldehyde has been calculated. Both electron correlation and extensively polarized basis sets are required to obtain satisfactory results. The most extensive computation predicts a CH bond energy of 85.4 kca