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

Yi Luo; Hans Ågren; Sören Knuts; Poul Jørgensen

doi:10.1016/0009-2614(93)85145-E

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

Yi Luo^*
, Hans Ågren
, Sören Knuts
, Poul Jørgensen

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

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 one-photon forbidden (nπ*) ¹A₂ and one-photon allowed (ππ*) ¹B₁ and ¹B₂ states. Despite being electronically allowed it is found that the vibronically induced intensity for the two-photon transition to the first ¹B₂ 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 b₂ mode and a shift of the two-photon absorption maximum as much as 1600 cm^-1 from the corresponding one-photon maximum, in good agreement with experiment.

Original language	English
Pages (from-to)	357-362
Number of pages	6
Journal	Chemical Physics Letters
Volume	213
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(93)85145-E
State	Published - 8 Oct 1993
Externally published	Yes

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title = "The two-photon spectrum of pyrimidine. Role of vibronic coupling",

abstract = "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 one-photon forbidden (nπ*) 1A2 and one-photon allowed (ππ*) 1B1 and 1B2 states. Despite being electronically allowed it is found that the vibronically induced intensity for the two-photon transition to the first 1B2 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 b2 mode and a shift of the two-photon absorption maximum as much as 1600 cm-1 from the corresponding one-photon maximum, in good agreement with experiment.",

author = "Yi Luo and Hans {\AA}gren and S{\"o}ren Knuts and Poul J{\o}rgensen",

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T1 - The two-photon spectrum of pyrimidine. Role of vibronic coupling

AU - Luo, Yi

AU - Ågren, Hans

AU - Knuts, Sören

AU - Jørgensen, Poul

PY - 1993/10/8

Y1 - 1993/10/8

N2 - 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 one-photon forbidden (nπ*) 1A2 and one-photon allowed (ππ*) 1B1 and 1B2 states. Despite being electronically allowed it is found that the vibronically induced intensity for the two-photon transition to the first 1B2 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 b2 mode and a shift of the two-photon absorption maximum as much as 1600 cm-1 from the corresponding one-photon maximum, in good agreement with experiment.

AB - 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 one-photon forbidden (nπ*) 1A2 and one-photon allowed (ππ*) 1B1 and 1B2 states. Despite being electronically allowed it is found that the vibronically induced intensity for the two-photon transition to the first 1B2 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 b2 mode and a shift of the two-photon absorption maximum as much as 1600 cm-1 from the corresponding one-photon maximum, in good agreement with experiment.

UR - https://www.scopus.com/pages/publications/43949176449

U2 - 10.1016/0009-2614(93)85145-E

DO - 10.1016/0009-2614(93)85145-E

M3 - 文章

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SN - 0009-2614

VL - 213

SP - 357

EP - 362

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

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

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