Title of article
Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories
Author/Authors
Mart??nez-N??ez، نويسنده , , Emilio and Fern?ndez-Ramos، نويسنده , , Antonio and V?zquez، نويسنده , , Saulo A and R??os، نويسنده , , Miguel A، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
6
From page
59
To page
64
Abstract
Rate constants for Cl+CH4→ClH+CH3 (forward and reverse reactions) were computed by the linearized semiclassical-initial value representation (LSC-IVR) method. Also, the H/D kinetic isotope effects for the forward reaction were calculated. Two statistical theories, specifically, conventional transition state theory (TST) and canonical unified statistical (CUS) theory, were applied for the sake of comparison. The agreement between LSC-IVR, CUS and experiment is reasonably good over the range of temperatures studied here (400–2500 K).
Journal title
Chemical Physics Letters
Serial Year
2002
Journal title
Chemical Physics Letters
Record number
1781333
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