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Single-Center Wavefunctions for H3+ and H3

✍ Scribed by Considine, J. P.

Book ID: 118253077
Publisher: American Institute of Physics
Year: 1967
Tongue: English
Weight: 612 KB
Volume: 46
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1840778

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The proton affinities of H$iO-, H&OH, H,SiOSiH9, and H$iOAlHF are predicted from ab initio molecular orbital theory using the recently developed GAUSSIAN-l (GI ) theory for computing accurate molecular energies. The calculated proton affmities (PA,,) are 356.0, 177.4, 179.0, and 302.4 kcal/mol, resp