Calculation of Electronic Energies in HCO2+, HCO2, and HCO2−

Autor:	J. W. Linnett, W. H. Kirchhoff, J. Farren
Rok vydání:	1965
Předmět:	Atomic orbital Chemistry General Physics and Astronomy Molecular orbital theory Valence bond theory Molecular orbital Electron Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Wave function Ion
Zdroj:	The Journal of Chemical Physics. 42:1410-1422
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1696131
Popis:	The π‐electron energies of the formyloxy cation, radical, and anion (formate ion) have been calculated using several methods. The use of wavefunctions in which the individual electrons were placed in nonpaired spatial orbitals gave a substantial improvement, as judged by comparison with a more accurate configuration‐interaction function, over wavefunctions of the molecular orbital and valence bond types. All calculations were then duplicated using electron—electron repulsion integrals which were similar in magnitude to the empirical values of Pariser and Parr but which were derived from the split‐p method of Dewar. In this case the use of nonpaired spatial orbitals also gave improvements over the other methods but the advantage was not so great. The implications of these results as well as the technical problems involved in the use of nonpaired spatial orbitals are discussed. Finally, a comparison is made between the results obtained here and those obtained for the isoelectronic allyl system.
Databáze:	OpenAIRE
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