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Theoretical study of GeHn, AsHn, and SeHnB: Bond dissociation energies (1990)

Binning, R. C. ; Curtiss, Larry A.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 92 (1990), S. 1860-1864

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Ab initio molecular orbital theory (Møller–Plesset perturbation theory to fourth order and new basis sets developed for Ge, As, and Se) is used to calculate the atomization energies of GeHn(n=1–4), AsHn(n=1–3), and SeHn(n=1–2). Good agreement is found with the experimental bond dissociation energies of these hydrides derived from recent photoionization studies. The theoretical energies are combined with experimental data on the isolated atoms to determine ideal enthalpies of formation at 0 K for these hydrides, which are expected to have an accuracy of about ±3 kcal/mol (±0.15 eV).

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.458586

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