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Hyperpolarizabilities of one‐dimensional H n systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains
Author(s) -
Nakano M.,
Yamada S.,
Kiribayashi S.,
Yamaguchi K.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:2<269::aid-qua3>3.0.co;2-s
Subject(s) - hyperpolarizability , basis set , chemistry , electronic correlation , molecular physics , bond length , chain (unit) , ab initio , hydrogen bond , electron density , electron , atomic physics , computational chemistry , physics , density functional theory , nonlinear optical , nonlinear system , crystallography , quantum mechanics , molecule , crystal structure , organic chemistry
Ab initio calculations of the second hyperpolarizabilities (γ) for one‐dimensional hydrogen chains (H n ) 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 H n 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