Title

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

Authors

Authors

K. Y. Suponitsky; A. E. Masunov;M. Y. Antipin

Comments

Authors: contact us about adding a copy of your work at STARS@ucf.edu

Abbreviated Journal Title

Mendeleev Commun.

Keywords

ELECTRIC PROPERTIES; BASIS-SETS; THERMOCHEMICAL KINETICS; DENSITY; FUNCTIONALS; M-NITROANILINE; DESIGN; SIZE; 1ST; ATOMS; Chemistry, Multidisciplinary

Abstract

Hyperpolarizability of conjugated molecules with relatively long pi-system (three and more double bonds in the pi-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.

Journal Title

Mendeleev Communications

Volume

19

Issue/Number

6

Publication Date

1-1-2009

Document Type

Article

DOI Link

http://dx.doi.org/10.1016/j.mencom.2009.11.005

Language

English

First Page

311

Last Page

313

WOS Identifier

WOS:000272875900005

ISSN

0959-9436

Recommended Citation

"Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?" (2009). Faculty Bibliography 2000s. 2208.
https://stars.library.ucf.edu/facultybib2000/2208