✦ LIBER ✦

Convergence of finite chain approximation for linear and non-linear polarizabilities of polyacetylene

✍ Scribed by Bernard Kirtman

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 253 KB
Volume: 143
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)87015-5

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✦ Synopsis

Static longitudinal polarizabilities, cy,,, and hyperpolarizabilities, yZZZZ, are determined at the INDO level of approximation for finite polyene chain models of polyacetylene (CZNH2N+2 ) containing up to 62 carbon atoms. Where comparison is possible the agreement with ab initio calculations is excellent. The convergence with chain length of (Y,, IN and, particularly, ylZZn IN is slow. At 62 carbons the deviation from the limiting infinite N value is estimated to bc 14% for the polarizability and 39% for the hyperpolarizability. In the case of the hyperpolarizability there is a factor of 4-6 difference between our values and PPP results on the smaller chains.

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