Equilibrium geometries and spectroscopic properties of several low-lying electronic states of PH^2

Abstract

In this paper, equilibrium geometries of the ground and several low excited electronic states of PH^2 are obtained by the MRSD CI level calculation. Based on MRSD CI energies and wavefunctions, Triplet-Singlet spliting, oscillation strength and radiative lifetime of some transitions are determined. It displays that the equilibrium geometries obtained are more accurate and reliable than earlier reports, and the Triplet-Singlet spliting is consistent with the experimental quantities.

Key words: ELECTRONIC STRUCTURE, AB INITIO CALCULATION, PHOSPHIDE, GEOMETRICAL ISOMERISM, ELECTRONIC SPECTROSCOPY

CLC Number:

O641

Cite this article

HONG XINJI;WEN ZHENYI. Equilibrium geometries and spectroscopic properties of several low-lying electronic states of PH^2[J]. Acta Chimica Sinica, 1995, 53(8): 745-750.

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