Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods

C. M. Isborn, A. Leclercq, F. D. Vila, L. R. Dalton, Jean-Luc Bredas, B. E. Eichinger, B. H. Robinson*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

109 Scopus citations

Abstract

The prediction of nonlinear electro-optic (EO) behavior of molecules with quantum methods is the first step in the development of organic-based electro-optic devices. Typical EO molecules may require calculations with several hundred electrons, which prevents all but the fastest methods (semiempirical and density functional theory (DFT)) from being used for EO estimation. To test the reliability of these methods, we compare dipole moments, polarizabilities, and first-order hyperpolarizabilities for a wide range of structures of experimental interest with Hartree - Fock (HF), intermediate neglect of differential overlap (INDO), and DFT methods. The relative merits of molecules are consistently predictable with every method.

Original languageEnglish (US)
Pages (from-to)1319-1327
Number of pages9
JournalJournal of Physical Chemistry A
Volume111
Issue number7
DOIs
StatePublished - Feb 22 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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