2-PHOTON SPECTROSCOPY OF DIPOLE-FORBIDDEN TRANSITIONS .2. CALCULATION OF 2-PHOTON CROSS-SECTIONS BY THE CNDO-CL METHOD

被引:70
作者
HOHLNEICHER, G
DICK, B
机构
[1] Lehrstuhl für Theoretische Chemie, Universität zu Köln, Köln
关键词
D O I
10.1063/1.437454
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the first paper of this series we investigated the applicability of a CNDO/S scheme including double excited configurations for the calculation of excitation energies of larger unsaturated molecules. In this paper we show that the same scheme is very useful for the prediction of two-photon transition probabilities. If the proper expansion is used, the results converge quite well with increasing number of intermediate states. We also show that the inclusion of double excited configurations is not only necessary to obtain better energies for dipole-forbidden transitions to covalent" excited states but also to obtain the correct order of magnitude for two-photon cross sections. © 1979 American Institute of Physics."
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页码:5427 / 5437
页数:11
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