Electron Correlation Effects in the Hyperpolarizabilities of Five-membered Heterocyclics

Abstract

Abstract: The dipole moments, polarizability, first- and second-order hperpolarizabities of pyrrole, furan and thiophene have been calculated by finite-field method at Hartree-Fork and Mller-Plesset levels, respectively. The calculation shows that electron correlation effects have considerable influences on the polarizability at all orders, in particular the high-order ones. The MP2 calculation improves the results remarkably at H-Flevel. The first-order hyperpolarizabilities increase in the order of MP2, MP3 and MP4, while the second-order hyperpolarizabilities at MP2 level are similar to those at MP4 level and are larger than those at MP3 level. The same relative order of the all-order polarizability is found between H-Flevel and different orders of Mller-Plesset method.

Key words: Five-membered heterocyclics, Hyperpolarizability, Electron correlation effect

CLC Number:

O641.12

TrendMD:

WANG Xu, YANG Ming-Li, SUN Ze-Min. Electron Correlation Effects in the Hyperpolarizabilities of Five-membered Heterocyclics[J]. Chem. J. Chinese Universities, 2001, 22(2): 257.

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Electron Correlation Effects in the Hyperpolarizabilities of Five-membered Heterocyclics

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