Browsing by Author "Shen, Y. R."

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Quantum chemical calculation of intramolecular vibrational redistribution and vibrational energy transfer of water clusters
(2013-10-24)
Niu, Y. L.
;
Pang, R.
;
Zhu, C. Y.
;
Hayashi, M.
;
Fujimura, Y.
In present letter the adiabatic approximation is applied to the intramolecular vibrational redistribution (IVR) of water clusters. The isotope, blocking and cluster-size effects are investigated. This letter also examines the assumption associated with the transition state theory applied to unimolecular reactions; that is, IVR is assumed to be completed before the reaction takes place. For this purpose, we choose to study (H2O)(2)H+ -> H2O+ H3O+, and (H2O)(2) -> 2H(2)O processes. In molecular clusters, the vibrational excitation energy transfer between different normal modes has been observed. This will also be investigated for the deuterated species of (HOD)(2)H+. (C) 2013 Elsevier B.V. All rights reserved.
Theory and Applications of Sum-Frequency Generations
(2014-01-01)
Lin, C. K.
;
Yang, L.
;
Hayashi, M.
;
Zhu, C. Y.
;
Fujimura, Y.
The SFG technique has become popular since the pioneering work conducted by Shen's group in late 1980s. Combined the advantages of other surface-detecting techniques, the SFG technique could identify both chemical species and orientations adsorbed on surfaces or inserted between surfaces. In view of the recent tremendous experimental activities of SFG in surface chemistry, biochemistry and material sciences, quantum chemical calculations of SFG spectra to analyze the experimental SFG spectra are badly needed. In this paper we presented the theoretical expressions of various SFG techniques and showed how to employ the quantum chemical calculations to simulate the corresponding SFG spectra.