About: Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 Goto Sponge NotDistinct Permalink

An Entity of Type : wikibase:Item, within Data Space : wikidata.demo.openlinksw.com associated with source document(s)

article by J. C. Corchado et al published June 2000 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в червні 2000 (uk) article scientifique publié en juin 2000 (fr) im Juni 2000 veröffentlichter wissenschaftlicher Artikel (de) article by J. C. Corchado et al published June 2000 in Journal of Chemical Physics (en)
publication date	wds:Q57402330-B2C4D54C-E3A4-496B-B58A-85CB711B8006
publication date	2000-06-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57402330-02C1DBB0-0D6F-4DA6-9D40-8631468AE39A
language of work or name	English
cites work	wds:Q57402330-060A9D79-89C4-4379-9E16-C12746FB295A wds:Q57402330-06372C05-92B1-41C2-9961-5B33555A587F wds:Q57402330-0C3E436A-AE7A-4A78-BF09-FE83E3A3C828 wds:Q57402330-14F18160-DAF2-48A7-9A04-C493D42438DC wds:Q57402330-43A17F4C-99FE-4BDA-B440-6BF5EEB41B36 wds:Q57402330-559611D8-B783-4D51-8E73-EE9F462AE9E2 wds:Q57402330-571813F1-56BA-4DF0-B299-24DED4200216 wds:Q57402330-59889FF3-BCD6-43BA-B75D-AA14F9112884 wds:Q57402330-611A82FA-61FC-4A27-83B6-65EE6FCAEC65 wds:Q57402330-61E02700-8927-4DA5-AF05-E402C57375CB wds:Q57402330-7ED2BE22-158E-46F5-ACA5-294B2D212EC0 wds:Q57402330-9FD21B56-9D44-4453-90F1-4363665FD562 wds:Q57402330-A5FA6411-E6C0-4E88-8241-FF485C54D2A8 wds:Q57402330-A710FCC8-663B-4EB5-95DD-77E14D2CB5BC wds:Q57402330-A8E6E03A-871A-47FA-B268-3C841DEF801B wds:Q57402330-A9BE4479-C614-4E7E-9D08-34B0AEEB5DD3 wds:Q57402330-B62E5062-64A9-4EE7-B5D0-BA6DB7E85107 wds:Q57402330-C1C750ED-6054-4CB7-B10E-ADABB0B04D68 wds:Q57402330-CC4FCCBA-B6C8-469C-87F7-DE90E6A94C57 wds:Q57402330-CD004CDE-FAA4-49F8-8ADB-7ECB2130A954 wds:Q57402330-D0D346C4-A0F5-4F5C-9324-E799AC2A38C7 wds:Q57402330-D55BD2F0-F15F-43DA-BC0B-D501842458A7 wds:Q57402330-F377C867-ED5D-4734-B5D1-CFF9509F3E09
cites work	Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene Improved treatment of threshold contributions in variational transition-state theory Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions Vibrationally adiabatic models for reactive tunneling A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations Criterion of minimum state density in the transition state theory of bimolecular reactions The definition of reaction coordinates for reaction‐path dynamics Basis-set extrapolation The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system Erratum: Multiple potential energy surfaces for reactions of species in degenerate electronic states Infinite basis limits in electronic structure theory Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions
author name string	wds:Q57402330-54B5FEA3-C49F-4FAE-A28E-09DEDE5B1497 wds:Q57402330-5F84140D-8948-4E84-B1B7-429D2AC57733 wds:Q57402330-824751E6-7291-40E1-95ED-3925D2FF5DCD
author name string	D. G. Truhlar J. C. Corchado J. Espinosa-Garcı́a
rdfs:label	Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (en) Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (nl)
skos:prefLabel	Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (en) Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (nl)
name	Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (en) Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (nl)
title	wds:Q57402330-CE92B072-5347-4343-9E7B-B52109BEC644
title	Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (en)
page(s)	wds:Q57402330-B248759F-3AFC-4D68-9174-AA0AECA139F6
page(s)	9375-9389
instance of	wds:Q57402330-AEF600C6-6A3C-4909-A63E-454635E4418C
instance of	scholarly article
main subject	wds:Q57402330-BC43B6C1-6E50-4033-B4CE-1289858AC187 wds:Q57402330-EE79652A-9FE7-415E-B76D-749D8E3ECAE0
main subject	potential energy methane
published in	wds:Q57402330-E5AC45C8-12B9-49A0-A7A1-6776F1ECFF6C
published in	Journal of Chemical Physics
issue	wds:Q57402330-95500AAC-EE42-4C48-8C41-F055096BEA59
volume	wds:Q57402330-3F71997C-03C6-431D-A99D-F0AC4ACE3170
issue	21
volume	112
DOI	wds:Q57402330-D99A8332-5687-4142-BF79-06EE9EEADFF7
DOI	http://dx.doi.org/10.1063/1.481602
DOI	10.1063/1.481602
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402330
is cites work of	Bond and mode selectivity in the reaction of atomic chlorine with vibrationally excited CH2D2. Comparing reactions of H and Cl with C-H stretch-excited CHD3. Comparing the dynamical effects of symmetric and antisymmetric stretch excitation of methane in the Cl+CH4 reaction. Steric control of the reaction of CH stretch-excited CHD3 with chlorine atom The dissociative chemisorption of methane on Ni(100): reaction path description of mode-selective chemistry. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions. Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface. Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction. Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces A new ab initio based global HOOH(1(3)A") potential energy surface for the O((3)P) + H2O(X(1)A1) ↔ OH(X(2)Π) + OH(X(2)Π) reaction. New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction

Faceted Search & Find service v1.16.117 as of May 05 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3239 as of May 5 2024, on Linux (x86_64-centos_6-linux-gnu), Single-Server Edition (378 GB total memory, 188 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software