Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4?n + OH→P (n=0, 4) reactions期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4?n + OH→P (n=0, 4) reactions

Authors:	Laura Masgrau Àngels González-Lafont José M Lluch

Affiliation:	(1) Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain, ES

Abstract:	Variational transition state theory including tunneling corrections (as implemented in Polyrate 8.7) and using multilevel energy calculations at the MCCM-CCSD(T)-1sc level for the CH₄ + OH reaction and at the MCCM-CCSD(T)-2m level for the CD₄ + OH process, reproduces very well the experimental rate constants. However, no single methodology was found that reproduces equally well the experimental rate constants for both title reactions. Received: 24 March 2002 / Accepted: 11 April 2002 / Published online: 4 July 2002

Keywords:	: Kinetic isotope effects – Multicoefficient correlation methods – Variational transition state theory rate constants – Reoriented dividing surface algorithm – CH4 + OH reaction
本文献已被 SpringerLink 等数据库收录！