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Finite electric field valence-shell calculations of molecular hyperpolarizabilities

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Abstract

Using the Finite Electric Field CNDO/II method discussed previously (Chem. Physics Letters 5, 507, (1970)), components of the first hyperpolarizability tensor β ijk are calculated for a series of linear molecules, for H2O and NH3 and for methane and its fluorinated derivatives. These are compared, where possible, with results of previous calculations and with experimental results.

Zusammenfassung

Mit Hilfe der zuvor diskutierten CNDO/II-Methode, bei der endliche Werte des störenden elektrischen Feldes Verwendung finden (Chem. Physics Letters 5, 507 (1970)), werden die Komponenten des ersten Hyperpolarisierbarkeitstensors β ijk für eine Reihe von linearen Molekülen, für H2O, NH3 und für Methan und seine fluorierten Derivate berechnet. Soweit möglich, werden die Ergebnisse mit früheren Rechnungen und experimentellen Werten verglichen.

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References

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Author notes

  1. N. S. Hush

    Present address: Department of Theoretical Chemistry, The University of Sydney, Sydney, N.S.W., Australia

Authors and Affiliations

  1. Department of Inorganic Chemistry, University of Bristol, UK

    N. S. Hush & M. L. Williams

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  1. N. S. Hush
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  2. M. L. Williams
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Hush, N.S., Williams, M.L. Finite electric field valence-shell calculations of molecular hyperpolarizabilities. Theoret. Chim. Acta 25, 346–351 (1972). https://doi.org/10.1007/BF00526566

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  • DOI: https://doi.org/10.1007/BF00526566

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