Quantum Monte Carlo determination of the atomization energy and heat of formation of propargyl radical

Journal of Chemical Physics

Volumn 113, Issue 7, 2000, Pages 2680-2683

  Harkless, J A W ^a   Lester Jr , W A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIZATION; FREE RADICALS; FUNCTIONS; MONTE CARLO METHODS; QUANTUM THEORY;

DIFFUSION MONTE CARLO (DMC) METHOD; PROPARGYL; QUANTUM MONTE CARLO METHOD;

AROMATIC HYDROCARBONS;

EID: 0034247969     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1305878     Document Type: Article

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38. G. J. Collin, H. Deslauriers, G. R. De Maré, and R. A. Poirier, J. Phys. Chem. 94, 134 (1990).
39. K. Tanaka, Y. Sumiyoshi, Y. Ohshima, Y. Endo, and K. Kawaguchi, J. Chem. Phys. 107, 2728 (1997).
40. P. Botschwina, R. Oswald, and M. Horn, Z. Phys. Chem. (Munich) 188, 29 (1995).
41. M. S. Robinson, M. L. Polak, V. M. Bierbaum, C. H. DePuy, and W. C. Lineberger, J. Am. Chem. Soc. 117, 6766 (1995).
42. L. Yuan, J. DeSain, and R. F. Curl, J. Mol. Spectrosc. 187, 102 (1998).
43. M. M. Hurley and P. A. Christiansen, J. Chem. Phys. 86, 1069 (1987).
44. B. L. Hammond, P. J. Reynolds, and W. A. Lester, Jr., J. Chem. Phys. 87, 1130 (1987).
45. P. A. Christiansen, J. Chem. Phys. 88, 4867 (1988).
46. P. A. Christiansen, J. Chem. Phys. 94, 7865 (1990).
47. H. J. Flad, A. Savin, and H. Preuss, J. Chem. Phys. 97, 459 (1992).
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49. J. P. Perdew, Phys. Rev. Lett. 55, 1665 (1985).
50. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
51. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
52. D. M. Ceperley and L. Mitáš, Adv. Chem. Phys. XCIII, 1 (1996).
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62. Handbook of Chemistry and Physics, 64th ed. (CRC, Boca Raton, FL), p. F-193.
63. GAUSSIAN 94, Revision E.l, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
64. N. L. Ma, B. J. Smith, and L. Radom, Chem. Phys. Lett. 193, 386 (1992).
65. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
66. Handbook of Chemistry and Physics, 6th ed. (CRC, Boca Raton, FL), p. D-58, D-69.