Quantum Monte Carlo study of heats of formation and bond dissociation energies of small hydrocarbons

International Journal of Chemical Kinetics

Volumn 37, Issue 10, 2005, Pages 583-592

  Kollias, A C ^a,b   Domin, D ^a   Hill, G ^b,c   Frenklach, M ^b,d   Golden, D M ^e   Lester Jr , W A ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c JACKSON STATE UNIVERSITY   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e Stanford University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

OPEN-SHELL MOLECULES; QUANTUM MONTE CARLO (QMC); WAVEFUNCTIONS;

FUNCTIONS; HYDROCARBONS; MOLECULES; MONTE CARLO METHODS;

QUANTUM THEORY;

EID: 27844447584     PISSN: 05388066     EISSN: None     Source Type: Journal    
DOI: 10.1002/kin.20063     Document Type: Article

References (80)

1. Luchow, A.; Anderson, J. B. Ann Rev Phys Chem 2000, 51, 501-526.
2. Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G. Rev Mod Phys 2001, 73, 33-83.
3. Hurley, M. M.; Christiansen, P. A. J Chem Phys 1987, 86, 1069-1070.
4. Hammond, B. L.; Reynolds, P. J.; Lester, Jr., W. A. J Chem Phys 1987, 87, 1130-1136.
5. Grossman, J. C. J Chem Phys 2002, 117, 1434-1440.
6. Manten, S.; Luchow, A. J Chem Phys 2001, 115, 5362-5366.
7. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622-5629.
8. Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537-2545.
9. Aspuru-Guzik, A.; Kollias, A. C.; Salomon, R.; Lester, Jr., W. A. In Encyclopedia of Nanoscience and Nanotechnology; Reith, M.; Shommers, W. (Eds.); American Scientific: Stevenson Ranch, CA, in press.
10. Dunning, T., Jr. J Chem Phys 1989, 90, 1007-1023.
11. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598-2619.
12. Becke, A. D. J Chem Phys 1993, 98, 5648-5652.
13. Hammond, B. L.; Lester, Jr., W. A.; Reynolds, P.J. Monte Carlo Methods in ab initio Quantum Chemistry, World Scientific Lecture and Course Notes in Chemistry, Vol. 1 ; World Scientific: Singapore, 1994.
14. Ceperley, D. M.; Mitas, L. In New Methods in Computational Quantum Mechanics; Prigogine, I; Rice, S. A., Eds.; Advances in Chemical Physics; John Wiley and Sons: New York, 1996; Vol. 93; Chapter 1.
15. Anderson, J. B. In Reviews in Computational Chemistry, Lipkowitz, K. B.; Boyd, D. B. (Eds.); Wiley: New York, 1999; Vol. 13, pp. 133-182.
16. Luchow, A.; Anderson, J. B. In Annual Review of Physical Chemistry; Strauss, H. L.; Babcock, G. T.; Leone, S. R. (Eds.); Annual Reviews, Palo Atlo, CA: 2000, Vol. 51, pp. 501-526.
17. Foulkes, W. M. C.; Nekovee, M.; Gaudoin, R. L.; Stedman, M. L.; Needs, R. J.; Hood, R. Q.; Rajagopal, G.; Towler, M. D.; Kent, P. R. C.; Lee, Y.; Leung, W. K.; Porter, A. R.; Breuer, S. J. In High Performance Computing, Allan, R. J.; Guest, M. F.; Simpson, A. D.; Henty; D. S. (Eds.); Plenum: New York, 1998; pp. 165-174.
18. Kalos, M. H.; Levesque, D.; Verlet, L. Phys Rev A 1974, 9, 2178-2195.
19. Reynolds, P. J.; Ceperley, D. M.; Alder, B. J.; Lester, Jr., W. A. J Chem Phys 1982, 77, 5593-5603.
20. Schmidt, K. E.; Moskowitz, J. W. J Chem Phys 1990, 93, 4172-4178.
21. Boys, S. F.; Handy, N. C. Proc R Soc London Ser A 1969, 310, 43-61.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, O.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A.7), 1998.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03 (Revision A. 1 ), 2003.
24. Straatsma, T.; Apra, E.; Windus, T.; Bylaska, E.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M. T.; Pollack, L.; Harrison, R. J.; Dupuis, M.; Smith, D.; Nieplocha, J.; Krishnan, T. V. M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D. Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T. Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.5, 2004.
25. Kendall, R.; Apra, E.; Bernholdt, D.; Bylaska, Ė.; Dupuis, M.; Fann, G.; Harrison, R.; Ju, J.; Nichols, J.; Nieplocha, J.; Straatsma, T.; Windus, T.; Wong, A. Comput Phys Commun 2000, 128, 260-283.
26. Greeff, C. W.; Lester, Jr., W. A. J Chem Phys 1998, 109, 1607-1612.
27. Schmidt, M.; Baldridge, K.; Boatz, J.; Elbert, S.; Gordon, M.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K.; Su, S.; Windus, T.; Dupuis, M.; Montgomery, J. A. J Comp Chem 1993, 14, 1347-1363.
28. Partridge, H. J Chem Phys 1989, 90, 1043-1047.
29. Aspuru-Guzik, A.; Couronne, O.; Ovcharenko, I.; Lester, Jr., W. A. Abstr Pap Am Chem Soc 2001, 221.
30. Bressanini, D.; Morosi, G.; Mella, M. J Chem Phys 2002, 116, 5345-5350.
31. Scott, A. P.; Radom, L. J Phys Chem 1996, 100, 16502-16513.
32. Martin, J.; de Oliveira, G. J Chem Phys 1999, 111, 1843-1856.
33. Robertson, S.; Wardlaw, D.; Hirst, D. J Chem Phys 1993, 99, 7748-7761.
34. Jensen, P.; Bunker, P. R. J Chem Phys 1988, 89, 1327-1332.
35. Duncan, J.; Law, M. J Mol Spectrosc 1990, 140, 13-30.
36. Clabo, D.; Allen, W.; Remington, R.; Yamaguchi, Y.; Schaefer, H. Chem Phys 1988, 123, 187-239.
37. Allen, W.; Yamaguchi, Y.; Csaszar, A.; Clabo, D.; Remington, R.; Schaefer, H. Chem Phys 1990, 145, 427-466.
38. Standard, J.; Kellman, M. J Chem Phys 1991, 94, 4714-4725.
39. Curtiss, L.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J Chem Phys 1997, 106, 1063-1079.
40. Luo, Y-R. Handbook of Bond Dissociation Energies in Organic Compounds; CRC Press: New York, 2003.
41. Baghal-Vayjooee, M.; Benson, S. J Am Chem Soc 1979, 101, 2838-2840.
42. Berkowitz, J.; Ellison, G. B.; Gutman, D. J Phys Chem 1994, 98, 2744-2765.
43. Blanksby, S.; Ellison, G. Acc Chem Res 2003, 36, 255-263.
44. Williamson, A. J.; Hood, R. Q.; Grossman, J. C. Phys Rev Lett 2001, 87, 2464061-2464064.
45. Manten, S.; Luchow, A. J Chem Phys 2003, 119, 1307-1312.
46. Aspuru-Guzik, A.; Salomon-Ferrer, R.; Lester, Jr., W. A. "A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo", J Comp Chem, Submitted.
47. Chase, Jr., M. W. NIST-JANAF Thermochemical Tables, American Institute of Physics for the National Institute of Standards and Technology and American Chemical Society: Washington, DC, 1998; no. 9.
48. Lengel, R. K.; Zare, R. N. J Am Chem Soc 1978, 100, 7495-7499.
49. Bunker, P.; Sears, T. J Chem Phys 1985, 83, 4866-4876.
50. Mckellar, A. R. W.; Bunker, P. R.; Sears, T. J.; Evenson, K. M.; Saykally, R. J.; Langhoff, S. R. J Chem Phys 1983, 79, 5251-5264.
51. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere: New York, 1989.
52. Dobis, O.; Benson, S. Int J Chem Kinet 1987, 19, 691-708.
53. Ahmed, M.; Peterka, D.; Suits, A. J Chem Phys 1999, 110, 4248-4253.
54. Tsang, W. In Energetics of Organic Free Radicals, Martinho Simoes, J. A.; Greenberg, A.; Liebman, J. F. (Eds.); Blackie Academic and Professional: London, 1996; pp. 22-58.
55. Frenkel, M. L.; Marsh, K. N.; Wihoit, R. C.; Kabo, G. J.; Roganov, G. N. Thermodynamics of Organic Compounds in the Gas State, Thermodynamics Research Center: College Station, TX, 1994.
56. Dobis, O.; Benson, S. J Phys Chem A 1997, 101, 6030-6042.
57. Pittam, D.; Pilcher, G. J Chem Soc, Faraday Trans 1 1972, 68, 2224-2229.
58. Prosen, E.; Rossini, F. J Res Nat Bur Stand 1945, 34, 263-269.
59. Robinson, M.; Polak, M.; Bierbaum, V.; Depuy, C.; Lineberger, W. J Am Chem Soc 1995, 117, 6766-6778.
60. Tsang, W. In NATO Science Series, Vol. 535 of Series C, Mathematical and Physical Sciences, Minas da Piedade M. (Ed.); Kluwer Academic: Dordrechet, 1999; p. 448.
61. Takhistov, V. Organic Mass Specstroscopy: Thermochemical Data of Isomers, Fragments, Ions and Radicals in the Gas Phase; Nauka: Leningrad, 1990; p. 220.
62. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986.
63. Stamm, R. F.; Halverson, F.; Whalen, J. J. J Chem Phys 1949, 17, 104-105.
64. Roth, W. R.; Adamczak, O.; Breuckmann, R.; Lennartz, H. W.; Boese, R. Chem Ber 1991, 124, 2499-2521.
65. Prosen, E. J.; Maron, F. W.; Rossini, F. D. J Res Nat Bur Stand 1951, 46, 106-112.
66. Prosen, E. J.; Rossini, F. D. J Res Nat Bur Stand 1945, 34, 59-63.
67. El Akramine, O.; Kollias, A. C.; Lester, W. A., Jr. J Chem Phys 2003, 119, 1483-1488.
68. Harkless, J. A. W.; Lester, W. A., Jr. J Chem Phys 2000, 113, 2680-2683.
69. Russell, J.; Seetula, J.; Gutman, D.J Am Chem Soc 1988, 110, 3092-3099.
70. Seetula, J.; Russell, J.; Gutman, D. J Am Chem Soc 1990, 112, 1347-1353.
71. Mordaunt, D.; Ashfold, M. J Chem Phys 1994, 101, 2630-2631.
72. Kaiser, E.; Wallington, T. J Chem Phys 1996, 100, 4111-4119.
73. Seakins, P.; Pilling, M.; Niiranen, J.; Gutman, D.; Krasnoperov, L. J Chem Phys 1992, 96, 9847-9855.
74. Tumanov, V.; Denisov, E. Petroleum Chem 2001, 41, 93-102.
75. Defrees, D.; Mciver, R.; Hehre, W. J Am Chem Soc 1980, 102, 3334-3338.
76. Ellison, G.; Davico, G.; Bierbaum, V., Depuy, C. Int J Mass Spectrom Ion Processes 1996, 156, 109-131.
77. Seetula, J.; Slagle, I. J Chem Soc, Farad Trans 1997, 93, 1709-1719.
78. Cui, J.; He, Y.; Tsang, W. Energy Fuels 1988, 2, 614-618.
79. King, K.; Nguyen, T. J Phys Chem 1979, 83, 1940-1943.
80. Holmes, J.; Lossing, F.; Maccoll, A. J Am Chem Soc 1988, 110, 7339-7342.