標題: On the calculation of the dissociation rate constant of the water dimer by the ab initio anharmonic RRKM theory
作者: Yao, L.
He, R. X.
Mebel, A. M.
Lin, S. H.
應用化學系
Department of Applied Chemistry
公開日期: 5-三月-2009
摘要: The dissociation rate constant of the water dimer was calculated by using the method proposed by Yao and Lin (YL method). The dividing surface method and RRKM theory are used to calculate the pseudo transition state and the rate constant, respectively. For the canonical case at temperature range of 243-1000 K and for the microcanonical system at total energy 1411-4000 cm(1), the anharmonic rate constant, around 10(9)-10(11) s(1), is close to the experimental prediction. The present results indicate that the anharmonic effect should be included and YL method is suitable for calculating dissociation rate constants of such small flexible water cluster. (C) 2009 Elsevier B. V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.cplett.2009.01.074
http://hdl.handle.net/11536/7499
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2009.01.074
期刊: CHEMICAL PHYSICS LETTERS
Volume: 470
Issue: 4-6
起始頁: 210
結束頁: 214
顯示於類別:期刊論文


文件中的檔案:

  1. 000263791700011.pdf

若為 zip 檔案,請下載檔案解壓縮後,用瀏覽器開啟資料夾中的 index.html 瀏覽全文。