Hyperpolarizabilities of one-dimensional Hn systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains
✍ Scribed by M. Nakano; S. Yamada; S. Kiribayashi; K. Yamaguchi
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 573 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Ab initio calculations of the second hyperpolarizabilities ␥ for one-
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dimensional hydrogen chains H with different bond-length alternations and charges n 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 ␥ are observed for different bond-length alternations and for different charged states. In order to elucidate the differences in ␥ , spatial contributions of electrons to the ␥ are analyzed for these short and long H chains by using the second hyperpolarizability n density plots. The effects of the introduction of charged defects into the linear chains on the ␥ are also investigated by varying the intercharged defects distance.