Research Article

A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers†

  1. Xénophon Krokidis1,
  2. Nigel W. Moriarty2,
  3. William A. Lester Jr.3,4,
  4. Michael Frenklach5,6,*

Article first published online: 29 OCT 2001

DOI: 10.1002/kin.10004

Issue

International Journal of Chemical Kinetics

International Journal of Chemical Kinetics

Special Issue: Commemorative Issue for Prof. Simon H. Bauer II

Volume 33, Issue 12, pages 808–820, December 2001

Additional Information

How to Cite

Krokidis, X., Moriarty, N. W., Lester, W. A. and Frenklach, M. (2001), A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers. Int. J. Chem. Kinet., 33: 808–820. doi: 10.1002/kin.10004

Author Information

  1. 1

    Accelrys, Inc., Parc Club Orsay Université, 20 rue Jean Rostand, 91898 Orsay Cedex, France

  2. 2

    Division of Physical Biosciences, Lawrence Berkeley National Laboratory, Berkeley, California 94720

  3. 3

    Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1640

  4. 4

    Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

  5. 5

    Department of Mechanical Engineering, University of California at Berkeley, Berkeley, California 94720–1740

  6. 6

    Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

*Department of Mechanical Engineering, University of California at Berkeley, Berkeley, California 94720–1740

  • †

    This article is a US Government work and, as such, is in the public domain in the United States of America.

Publication History

  1. Issue published online: 29 OCT 2001
  2. Article first published online: 29 OCT 2001
  3. Manuscript Accepted: 23 AUG 2001
  4. Manuscript Received: 13 JUL 2001

Funded by

  • Director, Office of Science, Office of Basic Energy Sciences, Chemical Sciences Division, U.S. Department of Energy. Grant Number: DE-AC03-76SF00098

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