Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene

Journal of Physical Chemistry A

Volumn 112, Issue 38, 2008, Pages 8964-8969

  Domin, Ik ^a   Braïda, Benoît ^b,c   Lester Jr , William A ^a,d  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b SORBONNE UNIVERSITÉ   (France)

^c CNRS   (France)

^d LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGY; BREATHING ORBITAL VALENCE BOND; C-H BOND DISSOCIATION; DIFFUSION MONTE CARLO; HARTREE-FOCK ORBITALS; IN-DIFFUSION; KOHN-SHAM ORBITALS; LOCAL SPIN DENSITY;

ACETYLENE; DISSOCIATION; FUNCTIONS; HYDROGEN; LIGHTING; MONTE CARLO METHODS; OPTICAL SENSORS; SEMICONDUCTOR DOPING;

WAVE FUNCTIONS;

EID: 53849096037     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8020062     Document Type: Article

References (53)

1. Mordaunt, D. H.; Ashfold, M. N. R. J. Chem. Phys. 1994, 101, 2630.
2. Urdahl, R.; Bao, Y.; Jackson, W. Chem. Phys. Lett. 1991, 178, 425.
3. Ervin, K.; Gronert, S.; Barlow, S.; Gilles, J.; Harrison, A.; Bierbaum, V.; DePuy, C.; Lineberger, W.; Ellison, G. J. Am. Chem. Soc. 1990, 112, 5750.
4. Peterson, K. A.; Dunning, T. H. J. Chem. Phys. 1997, 106, 4119.
5. Partridge, H.; Bauschlicher, C. W. J. Chem. Phys. 1995, 103, 10589.
6. Bauschlicher, C., Jr.; Langhoff, S. Chem. Phys. Lett. 1990, 173, 367.
7. Bauschlicher, C., Jr.; Langhoff, S. Chem. Phys. Lett. 1991, 177, 133.
8. Hammond, B. L.; Lester, W. A., Jr.; Reynolds, P. J. Monte Carlo Methods in Ab Initio Quantum Chemistry, Vol. 1 of World Scientific Lecture and Course Notes in Chemistry; World Scientific: Singapore, 1994.
9. Anderson, J. B. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; John Wiley and Sons; New York, 1999; Vol. 13, pp 133-182.
10. Ceperley, D. M.; Mitas, L. In New Methods in Computational Quantum Mechanics; Prigogine, I., Rice, S. A., Eds.; John Wiley and Sons; New York, 1996; Vol. 93, pp 1-38.
11. Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G. Rev. Mod. Phys. 2001, 73, 33.
12. Helgaker, T.; Jorgensen, P.; Jeppe, O. Molecular Electronic-Structure Theory, John Wiley and Sons: Chichester, U.K., 2000.
13. Szabo, A.; Ostlund, N. Modem Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill: New York, 1989.
14. Reynolds, P. J.; Ceperley, D. M.; Alder, B. J.; Lester, W. A., Jr. J. Chem Phys. 1982, 77, 5593.
15. Umrigar, C. J.; Nightingale, M. P.; Runge, K. J. J. Chem. Phys. 1993, 99, 2865.
16. Hammond, B. L.; Lester, W. A., Jr.; Reynolds, P. J. Monte Carlo Methods in Ab Initio Quantum Chemistry, Vol 1 of World Scientific Lecture and Course Notes in Chemistry, World Scientific: Singapore, 1994.
17. Aspuru-Guzik, A.; Lester, W. A., Jr. In Handbook of Numerical Analysis; Le Bris, C., Ed.; Elsevier. Amsterdam, 2003; VoL 10, pp 485-535.
18. Aspuru-Guzik, A.; Lester, W. A., Jr. Adv. Quantum Chem. 2005, 49, 209.
19. Barnett, R. N.; Sun, Z.; Lester, W. A., Jr. J. Chem Phys. 2001, 114, 2013.
20. Hiberty, P.; Shaik, S. Chemist's Guide to Valence Bond Theory; John Wiley; Hoboken, NJ, 2008.
21. Casula, M.; Attaccalite, C.; Sorella, S. J. Chem. Phys. 2004, 121, 7110.
22. Sorella, S.; Casula, M.; Rocca, D. J. Chem. Phys. 2007, 127, 014105.
23. Kollias, A. C.; Domin, D.; Hill, G.; Frenklach, M.; Golden, D. M.; Lester, W. A., Jr Int. J. Chem. Kinet. 2005, 37, 583.
24. Hiberty, P.; Shaik, S. Theor. Chem. Acc. 2002, 108, 255.
25. Hiberty, P.; Humbel, S.; Byrman, C.; van Lenthe, J. J. Chem. Phys. 1994, 101, 5969.
26. Aspuru-Guzik, A.; Salómon-Ferrer, R.; Austin, B.; Perusquia-Flores, R.; Griffin, M. A.; Oliva, R. A.; Skinner, D.; Domin, D.; Lester, W. A., Jr. J. Comput. Chem. 2005, 26, 856.
27. Schmidt, K. E.; Moskowitz, J. W. J. Chem. Phys. 1990, 93, 4172.
28. van Lenthe, E.; Baerends, E J. Comput. Chem. 2083, 24, 1142.
29. te Velde, G.; Bickelhaupt, F.; van Gisbergen, S.; Guerra, C. F.; Baerends, E.; Snijders, J.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
30. Guerra, C. F.; Snijders, J.; te Velde, G.; Baerends, E. Theor. Chem. Acc. 1998, 99, 391.
31. Baerends, E.; Autschbach, J.; Bérces, A.; Bickelhaupt, F.; Bo, C.; Boerrigter, P.; Cavallo, L.; Chong, D.; Deng, L.; Dickson, R.; Ellis, D.; vanFaassen, M.; Fan, L.; Fischer, T.; Guerra, C. F.; vanGisbergen, S.; Groeneveld, J.; Gritsenko, O.; Grüning, M.; Harris, F.; vandenHoek, P.; Jacob, C.; Jacobsen, H.; Jensen, L.; vanKessel, G.; Kootstra, F.; vanLenthe, E.; McCormack, D.; Michalak, A.; Neugebauer, J.; Nicu, V.; Osinga, V.; Patchkovskii, S.; Philipsen, P.; Post, D.; Pye, C.; Ravenek, W.; Ros, P.; Schipper, P.; Schreckenbach, G.; Snijders, J.; Sola, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S.; Woo, T.; Yakovlev, A.; Ziegler, T. ADF2006.01; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands, 2006.
32. Aspuru-Guzik, A.; Couronne, O.; Ovcharenko, I.; Lester, W. A., Jr. Abstr. Pap. Am. Chem. Soc. 2001, 221, U275.
33. Bressanini, D.; Morosi, G.; Mella, M. J. Chem. Phys. 2002, 116, 5345.
34. DePasquale, M. F.; Rothstein, S. M.; Vrbik, J. J. Chem Phys. 1988, 89, 3629.
35. Assaraf, R.; Caffarel, M.; Khelif, A. Phys. Rev. E 2000, 61, 4566.
36. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. J. Comput. Chem. 1993, 14, 1347.
37. Song, L.; Mo, Y.; Zhang, Q.; Wu, W. J. Comput. Chem 2005, 26, 514.
38. Song, L.; Wu, W.; Mo, Y.; Zhang, Q. XMVB: An ab initio Nonorthogonal Valence Bond Program; Xiamen University; Xiamen 361005, China, 2003.
39. Frisch, M. J.; et al. Gaussian 03, Revision 0.01; Gaussian, Inc.; Wallingford CT, 2004For complete reference, see Supporting Information.
40. Computational chemistry comparison and benchmark database. NIST. URL: http://srdata.inst.gov/cccbdb. Sept 2006.
41. Raghavachari, K.; Trucks, G.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
42. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
43. Shao, Y.; et al. Phys. Chem. Chan. Phys. 2006, 8, 3172 For complete reference, see Supporting Information.
44. Chase, M., Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D.; McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data 1985, 14, 1211.
45. Cox, J.; Wagman, D.; Medvedev, V. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
46. Cox, J. Pure Appl. Chem. 1961, 2, 125.
47. Luo, Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds; CRC Press; New York, 2003.
48. Partridge, H. J. Chem. Phys. 1989, 90, 1043.
49. Greeff, C. W.; Lester, W. A., Jr. J. Chem. Phys. 1998, 109, 1607.
50. Grossman, J. C. J. Chem. Phys. 2002, 117, 1434.
51. Bande, A.; Lüchow, A.; Della Sala, F.; Görling, A. J. Chem. Phys. 2006, 124, 114114.
52. Fiad, H. J.; Caffarel, M.; Savin, A. In Recent Advances in Quantum Monte Carlo Methods; Lester, W. A., Jr., Ed.; World Scientific: Singapore, 1997; pp 73-98.
53. Bressanini, D.; Morosi, G.; Tarasco, S. J. Chem. Phys. 2005, 123, 204109.