Anisole-(H2O)n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states

B. Reimann; K. Buchhold; H. D. Barth; B. Brutschy; P. Tarakeshwar; Kwang S. Kim

doi:10.1063/1.1510443

Anisole-(H₂O)_n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states

B. Reimann, K. Buchhold, H. D. Barth, B. Brutschy, P. Tarakeshwar, Kwang S. Kim

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

71 Scopus citations

Abstract

A detailed theoretical investigation of anisole in the excited states (S₁) with various water clusters was carried out. Apart from carrying out complete geometry optimizations of these complexes in the excited state, their vibrational frequencies were also evaluated. The accuracy of the theoretical results was verified by comparing the intermolecular vibrations, calculated for the S₁ state, with those observed in the S₁, by means of the R2PI spectra.

Original language	English (US)
Pages (from-to)	8805-8822
Number of pages	18
Journal	Journal of Chemical Physics
Volume	117
Issue number	19
DOIs	https://doi.org/10.1063/1.1510443
State	Published - Nov 15 2002
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1510443

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Reimann, B., Buchhold, K., Barth, H. D., Brutschy, B., Tarakeshwar, P., & Kim, K. S. (2002). Anisole-(H₂O)_n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states. Journal of Chemical Physics, 117(19), 8805-8822. https://doi.org/10.1063/1.1510443

Anisole-(H₂O)_n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states. / Reimann, B.; Buchhold, K.; Barth, H. D. et al.
In: Journal of Chemical Physics, Vol. 117, No. 19, 15.11.2002, p. 8805-8822.

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

Reimann, B, Buchhold, K, Barth, HD, Brutschy, B, Tarakeshwar, P & Kim, KS 2002, 'Anisole-(H₂O)_n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states', Journal of Chemical Physics, vol. 117, no. 19, pp. 8805-8822. https://doi.org/10.1063/1.1510443

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