About: Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces

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About: Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces Goto Sponge NotDistinct Permalink

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article by Susan C. Tucker et al published May 1985 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в травні 1985 (uk) article scientifique publié en 1985 (fr) im Mai 1985 veröffentlichter wissenschaftlicher Artikel (de) article by Susan C. Tucker et al published May 1985 in Journal of Chemical Physics (en)
publication date	wds:Q57402661-04197B0F-B905-4C3F-825E-FB945026D99D
publication date	1985-05-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57402661-57AB1AA8-572D-43DC-AC08-4912DDE4AE9E
language of work or name	English
cites work	wds:Q57402661-0FF84A06-327C-4F91-9F89-E5AB9301A768 wds:Q57402661-124ACEE5-1C52-4988-AE49-8CBEE2BA17CE wds:Q57402661-1C75D7E4-BC3B-425C-A2CE-9C0B6C63DFCC wds:Q57402661-23CC3EEF-3695-4619-ACAD-ECDDE9D70D54 wds:Q57402661-2C9366F0-89CE-43DD-BD3A-F094093DB820 wds:Q57402661-35F45ABA-4522-4A47-81E3-5B4E1BB72F6D wds:Q57402661-42C8DF80-6152-4F42-BF54-96B767C2FAC5 wds:Q57402661-4815D292-64A7-46D8-BB6F-97F9E53BC6A3 wds:Q57402661-5BFAF112-8D05-4C20-B46F-2D4081461312 wds:Q57402661-60994193-177D-4AEF-94EF-13F9F320D27B wds:Q57402661-622E4BC8-0732-422F-A312-113DE1E649AE wds:Q57402661-7F15D9CA-317D-48F0-971F-A13DADF89F2F wds:Q57402661-80E38DBB-4AD8-432F-8474-45811636A660 wds:Q57402661-8F611A25-8BD9-4E57-8279-C3D044DA2976 wds:Q57402661-91D2F134-03B4-43E4-8613-D85CF3BFC858 wds:Q57402661-989D8394-858C-4109-9785-578D487D29F6 wds:Q57402661-AB5E0D03-CC73-4EEC-B1DB-DDDD1115B0CE wds:Q57402661-BAAC1138-4164-47FE-A06B-D75B5BA2CBC3 wds:Q57402661-DA2D576A-4A1E-483A-B91A-DA0995AF9286 wds:Q57402661-E3BB1522-447B-4163-A33F-EBDDAD80CB9C wds:Q57402661-E9F4E1AC-2F43-408F-A359-D903459F887B wds:Q57402661-FC93FFEC-CAB8-4D61-9A5B-34752A7C7296 wds:Q57402661-FE8A212E-1F09-4A0D-8F29-DA20E93EDF4D
cites work	Variational transition-state theory Current status of transition-state theory Improved treatment of threshold contributions in variational transition-state theory A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions Vibrationally adiabatic models for reactive tunneling A general small-curvature approximation for transition-state-theory transmission coefficients Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions Semiclassical tunneling calculations Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2Reaction Exact tunneling calculations WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→H+HI, including dependence on initial vibrati Exact quantum mechanical reaction probabilities and rate constants for the isotopic collinear H+H2 reactions 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 Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K Temperature dependence of the activation energy: D+H2 Improved canonical variational theory for chemical reaction rates. Classical mechanical theory and applications to collinear reactions Interpretation and temperature dependence of the energy of activation for the reactions H + Cl2, H2 + I, H + H2, and isotopic analogs
author name string	wds:Q57402661-075AD6F1-4C2A-45C9-B379-4C0FC822CB99 wds:Q57402661-361DDD26-9771-41A2-88DD-7ADCF8D874F1 wds:Q57402661-91E7549C-553E-4F38-863E-418797659A4E
author name string	Susan C. Tucker Alan D. Isaacson Bruce C. Garrett
rdfs:label	Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (en) Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (nl)
skos:prefLabel	Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (en) Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (nl)
name	Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (en) Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (nl)
author	wds:Q57402661-FB04D882-2F69-4ED7-9427-C91EBC6CFC20
author	Donald Truhlar
title	wds:Q57402661-B0881739-0EF8-4387-B95E-0015A40707E1
title	Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (en)
page(s)	wds:Q57402661-3F4D3598-422E-4444-8CAB-7E58DBC3910C
page(s)	4102-4119
instance of	wds:Q57402661-28C5D7C1-24B3-41F0-BD8C-93384BCCE9BD
instance of	scholarly article
main subject	wds:Q57402661-1F14234D-CC4F-4CCA-9F23-9F654CBE6039
main subject	potential energy
published in	wds:Q57402661-EFE0A21C-5CC7-4DB5-B50D-1C9A880669FD
published in	Journal of Chemical Physics
issue	wds:Q57402661-162645E3-326A-45B4-A97B-0E35E72DB842
volume	wds:Q57402661-085735A3-D718-4083-846B-581237BF578F
issue	9
volume	82
DOI	wds:Q57402661-E28811F7-A8DD-44D0-BAA3-6AC47373CB8A
DOI	http://dx.doi.org/10.1063/1.448851
DOI	10.1063/1.448851
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402661
is cites work of	Determining transition states from kinetic isotope effects 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 Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in iso Global ab initio potential energy surfaces for the ClH2 reactive system Variational transition state theory: theoretical framework and recent developments. Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4 Global potential‐energy surfaces for H2Cl Kinetic study on the H + SiH4 abstraction reaction using an ab initio potential energy surface A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions A quantum mechanical and quasi-classical trajectory study of the Cl+H2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation Time-dependent wave packet state-to-state dynamics of H/D + HCl/DCl reactions.
is cites work of	wds:Q60190624-63331DD0-1BDC-4205-97E6-FDF19F5C3A2B

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