Isomer Energy Differences for the C4H3 and C4H5 Isomers UsingDiffusion Monte Carlo

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A new diffusion Monte Carlo study is performed on the isomers of C{sub 4}H{sub 3} and C{sub 4}H{sub 5} emulating the methodology of a previous study [Int. J. Chem. Kinetics 33, 808 (2001)]. Using the same trial wave function form of the previous study, substantially different isomerization energies were found owing to the use of larger walker populations in the present work. The energy differences between the E and I isomers of C{sub 4}H{sub 3} were found to be 10.5 {+-} 0.5 kcal/mol and for C{sub 4}H{sub 5}, 9.7 {+-} 0.6 kcal/mol. These results are in reasonable accord with recent ... continued below

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Domin, D.; Lester Jr., W.A.; Whitesides, R. & Frenklach, M. December 1, 2007.

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A new diffusion Monte Carlo study is performed on the isomers of C{sub 4}H{sub 3} and C{sub 4}H{sub 5} emulating the methodology of a previous study [Int. J. Chem. Kinetics 33, 808 (2001)]. Using the same trial wave function form of the previous study, substantially different isomerization energies were found owing to the use of larger walker populations in the present work. The energy differences between the E and I isomers of C{sub 4}H{sub 3} were found to be 10.5 {+-} 0.5 kcal/mol and for C{sub 4}H{sub 5}, 9.7 {+-} 0.6 kcal/mol. These results are in reasonable accord with recent MRCI and CCSD(T) findings.

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  • Journal Name: Journal of Physical Chemistry; Journal Volume: 112; Journal Issue: 10; Related Information: Journal Publication Date: 03/13/2008

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  • Report No.: LBNL--63773
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 929059
  • Archival Resource Key: ark:/67531/metadc895971

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  • December 1, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Oct. 31, 2016, 3:51 p.m.

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Domin, D.; Lester Jr., W.A.; Whitesides, R. & Frenklach, M. Isomer Energy Differences for the C4H3 and C4H5 Isomers UsingDiffusion Monte Carlo, article, December 1, 2007; United States. (digital.library.unt.edu/ark:/67531/metadc895971/: accessed June 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.