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Response theory calculations of the vibronically induced 1A1g−1B2u two-photon spectrum of benzene

✍ Scribed by Yi Luo; Hans Ågren; Sören Knuts; Boris F. Minaev; Poul Jørgensen

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
541 KB
Volume
209
Category
Article
ISSN
0009-2614

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✦ Synopsis

We perform multiconfiguration quadratic response theory calculations of vibronically induced symmetry and parity forbidden 'A,k-'B2,, two-photon transitionsofbenzene. The followingorder ofvibronic activity is found; Y,.,> Y,~> Y,~z= Y,~> Y!,> Y,*> Y?,,. The two-photon activity is crucially dependent on the description of thecarbon skeletal motion in the u,, (bZu) mode, which gives a good illustration of the fact that two-photon spectroscopy can be used to derive information on vibronic motions and force fields. It is suggested that the so far unobserved v,~ mode should appear in a high-resolution experiment, Two-photon polarization ratios are predicted and discussed.

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