Author/Authors :
Hara، نويسنده , , Toshiki and Nomura، نويسنده , , Yasushi and Narita، نويسنده , , Susumu and Shibuya، نويسنده , , Tai-ichi، نويسنده ,
Abstract :
The role of the low-lying two-electron excited 1Ag states of C60 in contributing to its hyperpolarizability γ 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 γ. The calculated values of γzzzz(−3ω; ω, ω, ω) at wavelengths of ∞, 1.9, 1.83 μm sufficiently far from the first resonance are in reasonable agreement with experiment.
