Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C−H Bond Dissociation of Acetylene-Reference-Cited by-同舟云学术

Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C−H Bond Dissociation of Acetylene

Published:2008-07-23 Issue:38 Volume:112 Page:8964-8969
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Domin Dominik¹,Braïda Benoît¹,Lester Jr. William A.¹

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460, UPMC Université Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Case courrier 137 4 place Jussieu, 75005, Paris, France, CNRS Centre National de la Recherche Scientifique, UMR 7616, 75252 Paris, France, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp8020062

Reference53 articles.

1. Near ultraviolet photolysis of C2H2: A precise determination of D0(HCC−H)

2. An experimental determination of the heat of formation of C2 and the CH bond dissociation energy in C2H

3. Bond strengths of ethylene and acetylene

4. Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CHn and C2Hn (n=1–4) series

5. The dissociation energies of CH4and C2H2revisited

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