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.
Experimental and theoretical study of the dissociation energies D0(H2NH) and D0(H2N+H) and other related quantities
✍ Scribed by Fei Qi; Liusi Sheng; Yunwu Zhang; Shuqin Yu; Wai-Kee Li
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 357 KB
- Volume
- 234
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Combining the techniques of molecular beam and vacuum ultraviolet synchrotron radiation photoionization mass spectroscopy, we have measured the ionization energy of NH 3 (10.16 + 0.02 eV) and the appearance potentials of H + (18.57 +0.05 eV) and NH~-(15.75 +0.02 eV). From these data, we have obtained dissociation energy values for Do(H2N-H) (4.97 + 0.05 eV), D0(H2N+-H) (5.59 + 0.02 eV) and Do(H2N-H +) (8.41 + 0.05 eV) and the ionization energy IE(NH 2) (10.78 + 0.05 eV). High-level ab initio calculations lead to results that are in good agreement with the experimental findings.
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