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The two-photon spectrum of pyrimidine. Role of vibronic coupling

✍ Scribed by Yi Luo; Hans Ågren; Sören Knuts; Poul Jørgensen

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
578 KB
Volume
213
Category
Article
ISSN
0009-2614

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✦ Synopsis

The one and two-photon spectra of the lowest electronic states of pyrimidine are analyzed by means of response theory calculations. Particular attention is paid to the lower onsphoton forbidden (nrt') 'A2 andonaphoton allowed (r&) 'Bi and 'B2 states. Despite being electronically allowed it is found that the vibronically induced intensity for the two-photon transition to the first 'Bz state is much larger than the intensity derived from the pure electronic contribution. A detailed theoretical two-photon vibronic spectrum is presented showing strong excitations of the b, mode and a shift of the two-photon absorption maximum as much as 1600 cm-' from the corresponding one-photon maximum, in good agreement with experiment.

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