ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Second-order hyperpolarizabilities (β) and gas-phase transition energies (E) of the para-disubstituted benzene, stilbene and azobenzene derivatives are calculated by the semi-empirical self-consistent-field molecular orbit (SCF MO) method in the Pariser-Parr-Pople (PPP) approximation using a sum-over-state's procedure with singly excited states. The calculated zero-frequency β (β0VEC) values for all the derivatives are directly proportional to their 1/E2 values. The usefulness of mixing ethylenic and azo bridges in long π-conjugated molecules is proposed in order to obtain large β values, by taking the difference between the electronic natures of these bridges into account. © 1996 John Wiley & Sons, Inc.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
