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Understanding of nonlinear optical properties of CS2 from a microscopic viewpoint
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10.1063/1.4748261
/content/aip/journal/jcp/137/8/10.1063/1.4748261
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4748261
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The distances (bold), angles (italic) and twist angles (underscore), and NBO charge (light-colored font) of an isolate CS2 molecule and CS2 molecular clusters.

Image of FIG. 2.
FIG. 2.

Correlation between potential and orientation of CS2 molecule in the presence of different external electric fields.

Image of FIG. 3.
FIG. 3.

Potential curves of two CS2 dimers under various electric fields along Z direction.

Image of FIG. 4.
FIG. 4.

The static second hyperpolarizability of CS2 molecule predicted at different theoretical levels.

Image of FIG. 5.
FIG. 5.

The second hyperpolarizabilities per CS2 of CS2 molecule (M), dimers (D), trimers (Tr), and tetramers (Te) at static, Kerr (633 nm), and EFISH (1065 nm) processes.

Image of FIG. 6.
FIG. 6.

Tensor components of static second hyperpolarizabilities of an isolate CS2 molecule and two stable CS2 dimers.

Image of FIG. 7.
FIG. 7.

π orbital overlap in some molecular orbits of CS2 molecule and CS2 dimers.

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/content/aip/journal/jcp/137/8/10.1063/1.4748261
2012-08-31
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Understanding of nonlinear optical properties of CS2 from a microscopic viewpoint
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4748261
10.1063/1.4748261
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