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Finite electric field SCF calculations of molecular polarizabilities: Absolute polarizabilities

✍ Scribed by N.S. Hush; M.L. Williams

Book ID
107731455
Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
279 KB
Volume
6
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

Finite-perturbation SCF valence-shell ca
Finite-perturbation SCF valence-shell calculations of molecular polarizability and hyperpolarizability components
✍ N.S. Hush; M.L. Williams πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 460 KB

A finite-perturbation method is used for obtaining approximate valence-shell eigenfunctions of molccules interacting with uniform static electric fields within the frame\vork of unrestricted oper;-shell CNDO/II theory. For a series of axially symmetric molecules, components of the polarizability ten

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## Limilalions to the rmlw-field melhod for calcukuing molecular polarizahilities and hyperpolarizahilitics are examined with rerercncc IO 111e hydrogen molecular ion.

MNDO calculations of molecular electric
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✍ Michael J.S. Dewar; Yukio Yamaguchi; Sung Ho Suck πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 288 KB

## Molecular electric polarizabilities. hyperpo'larizabilities, and nonlinear optical coefficients have been calculated by the MNDO SCF MO method with reasonably satisfactory results. We recently reported calculations of electric polarizabilities [I] and hyperpolarizabilities [2] for a number of m