Mendeleev Communications

, том 19 , издание 6 , страницы 311-313

Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?

Тип публикации: Journal Article

Дата публикации: 2009-11-01

OOO Zhurnal "Mendeleevskie Soobshcheniya"

Mendeleev Communications

scimago Q3

wos Q3

БС1

SJR: 0.305

CiteScore: 3

Impact factor: 1.7

ISSN: 09599436, 1364551X

DOI: 10.1016/j.mencom.2009.11.005

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General Chemistry

Краткое описание

Hyperpolarizability of conjugated molecules with relatively long π-system (three and more double bonds in the π-bridge) and molecular aggregates (composed of the same molecules) can be predicted at the Density Functional Theory level with the 6-31G basis set to within 5–10% (compared to 6-31+G* results), while 6-31G* and especially MIDI! basis sets are much less accurate.

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Suponitsky K. Y. et al. Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates? // Mendeleev Communications. 2009. Vol. 19. No. 6. pp. 311-313.

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Suponitsky K. Y., Masunov A., Antipin M. Y. Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates? // Mendeleev Communications. 2009. Vol. 19. No. 6. pp. 311-313.

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