Calculation of the nonlinear optical properties of molecules
作者:
Henry A. Kurtz,
James J. P. Stewart,
Kenneth M. Dieter,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1990)
卷期:
Volume 11,
issue 1
页码: 82-87
ISSN:0192-8651
年代: 1990
DOI:10.1002/jcc.540110110
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractA finite‐field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamilto
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