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Hyperpolarizabilities of Organic Molecules: Ab Initio Time-Dependent Coupled Perturbed Hartree-Fock-Roothaan Studies of Basic Heterocyclic Structures

โœ Scribed by Keshari, Vijaya; Wijekoon, Wijekoon M. K. P.; Prasad, Paras N.; Karna, Shashi P.


Book ID
111672398
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
751 KB
Volume
99
Category
Article
ISSN
0022-3654

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Geometrical effect on the nonlinear opti
โœ Shashi P. Karna; Vijaya Keshari; Paras N. Prasad ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 335 KB

The linear and nonlinear optical (NLO) properties of the cis and trans isomers of diphenylbenzobisoxazole (PBO) and diphenylbenzobisthiazole (PBT) have been calculated by ab initio time-dependent coupled perturbed Hartree-Fock method using a split-valence basis set. The second-order NLO susceptibili