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Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
Tokue, Ikuo
Yamasaki, Katsuyoshi
Nanbu, Shinkoh
©2006 American Institute of Physics
Dissociations after the à 1B1→B 1A1 photoexcitation of SiH2, SiHD, and SiD2 were studied to investigate excited-state dynamics and effects of the initial vibrational state. The cross section (σ) for the photodissociation relative to SiH2(B)→Si(1D)+H2 and the rovibrational population of the H2 fragment were computed using the wave packet propagation technique based on the three-dimensional potential energy surfaces (PESs) of the à and B electronic states and the transition dipole surfaces, which were reported in our previous paper [J. Chem. Phys. 122, 144307 (2005)]. The photodissociation spectrum consists of a broadband and a number of sharp peaks. For SiH2 and SiD2, the sharp peaks correspond to the resonance structure of the vibrational levels of the B state and the broadbands are nearly independent of the photon energy. The broadband for SiHD increases steeply with the photon energy above 30 000 cm–1. The flux leaving the computational grid for SiH2 and SiD2 consists of at least two components, whereas that for SiHD consists of only a faster component. These large isotope effects were discussed based on the valley to the dissociation channel on PES and the difference in the position of the initial wave packet for three isotopomers.
American Institute of Physics
2006
eng
journal article
http://hdl.handle.net/10191/6276
https://niigata-u.repo.nii.ac.jp/records/2014
info:doi/10.1063/1.2183301
AA00694991
00219606
Journal of Chemical Physics
Journal of Chemical Physics
124
114308
114308-1
114308-10
https://niigata-u.repo.nii.ac.jp/record/2014/files/13_0005.pdf
application/pdf
1.2 MB
2019-07-29