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MNDO and MNDO/D finite field calculations of molecular polarizability and hyperpolarizabilities

✍ Scribed by Asit K. Chandra; M. Banerjee


Book ID
113257287
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
508 KB
Volume
251
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


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## 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

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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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✍ Edet F. Archibong; Ajit J. Thakkar πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 516 KB

The fmite&ld coupled-cluster doubla (CCD) model, supplemented by fourth-order singles and triples contributions corn. puted with CCD amplitudes, is used to calculate the dipole-dipole-quadrupole (8) and second dipole (y) hyperpolarizabilities, and the dipole (cr,) and quadrupole ((Ye) polarizabiliti