✦ LIBER ✦

Role of the low-lying two-electron excited 1Ag states of C60 in contributing to its hyperpolarizability γ

✍ Scribed by Toshiki Hara; Yasushi Nomura; Susumu Narita; Tai-ichi Shibuya

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 362 KB
Volume: 240
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00573-m

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✦ Synopsis

The role of the low-lying two-electron excited 'As states of C, in contributing to its hyperpolarizability y is investigated by singly and doubly excited CI calculations in the semi-empirical CNDO/S approximation. It is found that inclusion of the doubly excited configurations is essential in evaluating y. The calculated values of -yzrzr( -3 w; W, w, W) at wavelengths of m, 1.9, 1.83 pm sufficiently far from the first resonance are in reasonable agreement with experiment.