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A study of the excited state structure and vibrations of hydroquinone by ab initio calculations and resonant two-photon ionization spectroscopy |
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| Authors: | W.B Tzeng K Narayanan C.Y Hsieh C.C Tung |
| Affiliation: | aInstitute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, # 1 Section 4, Roosevelt Road, Taipei 106, Taiwan, ROC;bDepartment of Chemistry, National Sun Yat-Sen University, Kaohsiung 804, Taiwan, ROC |
| Abstract: | Hydroquinone (HYQ) in the lowest electronically excited state has been studied by ab initio quantum chemical calculations and resonant two-photon ionization (R2PI) spectroscopy. Calculations at the MP2/6-31G* and CIS/6-31G* levels yield satisfactory results on structures and vibrational frequencies of the cis-HYQ and trans-HYQ in both the S0 and S1 states. Only transitions involving in-plane modes are observed in the R2PI spectrum of HYQ. All spectral bands including some newly observed ones have been successfully assigned with the help of our computed results and analogy with the reported spectra for similar molecules. |
| Keywords: | Ab initio calculations Electronic calculations Molecular symmetry Hydroquinone Resonant two-photon ionization spectroscopy |
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