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Theoretical studies on nonlinear optical properties of formaldehyde oligomers by ab initio and density functional theory methods
Author(s) -
Wu HuiYin,
Chaudhari Ajay,
Lee ShyiLong
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20294
Subject(s) - density functional theory , ab initio , nonlinear optical , computational chemistry , formaldehyde , nonlinear system , chemistry , materials science , statistical physics , thermodynamics , physics , quantum mechanics , organic chemistry
The first and second hyperpolarizability β and γ are obtained for formaldehyde oligomers (H 2 CO) n ( n = 1–7) using computational methods. We have used the finite field (FF) approach and hyperpolarizability density analysis (HDA) to predict the microscopic first and second nonlinear hyperpolarizability of the formaldehyde oligomers. The spatial contributions of electrons to the hyperpolarizability by using plots of HDA are presented. It has been found from the numerical stability checking of the hyperpolarizability calculations that the calculated values by FF method are more stable than those by HDA approach. The values of β are zero when n is even as the molecule possesses centrosymmetry, and when n is odd, the differences among β values are not clear. The γ values are increased with increase in n . © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1543–1564, 2005