ISSN:
0020-7608
Keywords:
hyperpolarizability
;
hydrogen chain
;
bond alternation
;
ab initio
;
electron correlation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio calculations of the second hyperpolarizabilities (γ) for one-dimensional hydrogen chains (Hn) with different bond-length alternations and charges are performed. We investigate their signs, magnitudes, and chain-length dependences at various electron correlation levels using an extended basis set. Remarkable differences in the γ are observed for different bond-length alternations and for different charged states. In order to elucidate the differences in γ, spatial contributions of electrons to the γ are analyzed for these short and long Hn chains by using the second hyperpolarizability density plots. The effects of the introduction of charged defects into the linear chains on the γ are also investigated by varying the intercharged defects distance. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 269-282, 1998
Additional Material:
13 Ill.
Type of Medium:
Electronic Resource
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