## 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
MNDO and MNDO/D finite field calculations of molecular polarizability and hyperpolarizabilities
β 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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π SIMILAR VOLUMES
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
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