Browsing by Author "Zhu, C. Y."

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An attempt at a product vibrational analysis of a photo-induced chemical reaction by means of time-resolved (e, 2e) electron momentum spectroscopy
(2015-01-01)
Yamazaki, M.
;
Nakazawa, H.
;
Zhu, C. Y.
;
Takahashi, M.
;
應用化學系
We report on a new attempt at an analysis of the vibrational state distributions in the products of a photo-induced chemical reaction. The experiment was performed by using time-resolved electron momentum spectroscopy (TR-EMS) for the products produced by the three-body photodissociation dynamics of the deuterated acetone molecule at 195 nm. It has been found from a comparison between the experiment and associated theoretical calculations that future TR-EMS measurements with improved statistics could be useful for the vibrational analysis of reaction products, in cases when effects of molecular vibration on their electron momentum densities are large enough so as to be noticeable in the binding energy spectra.
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.
Theoretical analysis of the time-resolved binary (e, 2e) binding energy spectra on three-body photodissociation of acetone at 195 nm
(2017-01-01)
Yamazaki, M.
;
Nakayama, S.
;
Zhu, C. Y.
;
Takahashi, M.
;
應用化學系
We report on theoretical progress in time-resolved (e, 2e) electron momentum spectroscopy of photodissociation dynamics of the deuterated acetone molecule at 195 nm. We have examined the predicted minimum energy reaction path to investigate whether associated (e, 2e) calculations meet the experimental results. A noticeable difference between the experiment and calculations has been found at around binding energy of 10 eV, suggesting that the observed difference may originate, at least partly, in ever-unconsidered non-minimum energy paths.
THEORIES AND QUANTUM CHEMICAL CALCULATIONS OF LINEAR AND SUM-FREQUENCY GENERATION SPECTROSCOPIES, AND INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION AND DENSITY MATRIX TREATMENT OF ULTRAFAST DYNAMICS
(2015-01-01)
Yang, L.
;
Niu, Y. L.
;
Lin, C. K.
;
Hayashi, M.
;
Zhu, C. Y.
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.