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Structure and bonding study of the P2 + P2+ systemPresented at the 1994 Sanibel Symposium. (1995)

Su, Yu-Nung ; Chu, San-Yan

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 54 (1995), S. 43-49

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The structures of P2 + P2+ were studied with ab initio calculations at the ROHF and UHF levels with the 6-31G* basis set. The geometries and dissociation energies for the four selected structures-collinear, T-shaped, regular trapezoid, and elongated tetrahedral-were studied in comparison with N2 + N2+. The trade-off of the intramolecular π bond for the intermolecular σ bond for the P4+ system results in its larger dissociation energies and more substantial changes in bond distances than those in the N4+ system. © 1995 John Wiley & Sons, Inc.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560540107

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