Isotope effects in the dissociation of the B̃1A, state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
Journal of Chemical Physics Volume 124 Issue 11
Page 114308-1-114308-10
published_at 2006-03-20
アクセス数 : 850 件
ダウンロード数 : 177 件
今月のアクセス数 : 1 件
今月のダウンロード数 : 2 件
この文献の参照には次のURLをご利用ください : https://ir.lib.hiroshima-u.ac.jp/00019245
File |
JChemPhys_124_114308.pdf
302 KB
種類 :
fulltext
|
Title ( eng ) |
Isotope effects in the dissociation of the B̃1A, state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
|
Creator |
Tokue Ikuo
Nanbu Shinkoh
|
Source Title |
Journal of Chemical Physics
|
Volume | 124 |
Issue | 11 |
Start Page | 114308-1 |
End Page | 114308-10 |
Abstract |
Dissociations after the A˜ 1B1→B˜ 1A1 photoexcitation of SiH2, SiHD, and SiD 2 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 A˜ 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.
|
Language |
eng
|
Resource Type | journal article |
Publisher |
American Institute of Physics
|
Date of Issued | 2006-03-20 |
Rights |
Copyright (c) 2006 American Institute of Physics.
|
Publish Type | Version of Record |
Access Rights | open access |
Source Identifier |
[ISSN] 0021-9606
[DOI] 10.1063/1.2183301
[NCID] AA00694991
[DOI] http://dx.doi.org/10.1063/1.2183301
|