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

Journal Article · Sat Dec 01 00:00:00 EST 2007 · Journal of Physical Chemistry

OSTI ID:929059

Domin, D; Lester, Jr, W A; Whitesides, R; Frenklach, M

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.

• Research Organization: COLLABORATION - UCBerkeley
• Sponsoring Organization: USDOE Director. Office of Science. Basic EnergySciences
• DOE Contract Number: DE-AC02-05CH11231
• OSTI ID: 929059
• Report Number(s): LBNL-63773; JPCHAX; R&D Project: 401101; BnR: KC0301020; TRN: US200812%%582
• Journal Information: Journal of Physical Chemistry, Vol. 112, Issue 10; Related Information: Journal Publication Date: 03/13/2008; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37
DIFFUSION
ISOMERIZATION
ISOMERS
KINETICS
WAVE FUNCTIONS