Heats of formation and bond energies of the H (3-n)BX n compounds for (X = F, CI, Br, I, NH 2, OH, and SH)

Journal of Physical Chemistry A

Volumn 113, Issue 4, 2009, Pages 777-787

  Grant, Daniel J ^a   Dixon, David A ^a  

^a UNIVERSITY OF ALABAMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SPINS; ATOMIZATION ENERGIES; BASIS SETS; BOND DISSOCIATION ENERGIES; BOND ENERGIES; CALCULATED VALUES; CCSD; CLOSED SHELLS; COMPLETE BASIS SETS; COUPLED-CLUSTER THEORIES; EFFECTIVE CORE POTENTIALS; EXPERIMENTAL DATUM; EXPERIMENTAL VALUES; FIRST ORDERS; HEATS OF FORMATIONS; MINIMAL EFFECTS; MP2 LEVELS; REORGANIZATION ENERGIES; SCALAR-RELATIVISTIC EFFECTS; SINGLET TRIPLETS; SPLITTINGS; ZERO-POINT ENERGIES;

BINDING ENERGY; CHEMICAL BONDS; COMPLEXATION;

BROMINE COMPOUNDS;

EID: 63449116192     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp806627r     Document Type: Article

References (79)

1. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon Press, Oxford, 1984.
2. Grant, D. J.; Matus, M. H.; Switzer, J. S.; Dixon, D. A.; Francisco, J. S.; Christe, K. O. J. Phys. Chem. A 2008, 112, 3145.
3. Luo, T.-R. Comprehensive Handbook of Chemical Bond Energies; CRC Press, Taylor & Francis Group: Boca Raton, FL, 2007.
4. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of. Diatomic Molecules; Van Nostrand Reinhold Co.; New York, 1979.
5. Cox, J. D.; Wagman, D. D.; Medvedev, V. A., CODATA Key Values for Thermodynamics; Hemisphere Publishing Corp.: New York, 1989.
6. (a) Chase, M. W., Jr. NIST-JANAF Themochemical Tables, Fourth Edition. J Phys. Chem. Ref. Data 1998, 9, 1-1951.
7. (b) Mallard, W. G., Ed., NIST Chemistry WebBook; NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD, 1996 (http://webbook.nist.gov/chemistry/).
8. Litzow, M. R.; Spalding, T. R. Physical Inorganic Chemistry, Monograph No. 2. Mass Spectrometry of Inogranic and Organometallic Compounds; Elsevier: New York, 1973.
9. Pinalto, F. S.; O'Brien, L. C.; Keller, P. C.; Bernath, P. F. J. Mol. Spectrosc. 1988, 129, 348.
10. Bauschlicher, C. H., Jr.; Langhoff, S. R.; Taylor, P. R. J. Chem. Phys. 1990, 93, 502.
11. Dunning, T. H., Jr. J. Phys. Chem. 2000, 104, 9062.
12. (a) Peterson, K. A.; Xantheas, S. S.; Dixon, D. A.; Dunning, T. H., Jr. J. Phys. Chem. A. 1998, 102, 2449.
13. (b) Feller, D.; Peterson, K. A. J. Chem. Phys. 1998, 108, 154.
14. (c) Dixon, D. A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209.
15. (d) Feller, D.; Peterson, K. A. J. Chem. Phys. 1999, 110, 8384.
16. (e) Feller, D.; Dixon, D. A. J. Phys. Chem. A 1999, 103, 6413.
17. (f) Feller, D. J. Chem. Phys. 1999, 111, 4373.
18. (g) Feller, D.; Dixon, D. A. J. Phys. Chem. A 2000, 104, 3048.
19. (h) Feller, D.; Sordo, J. A. J. Chem. Phys. 2000, 113, 485.
20. (i) Feller, D.; Dixon, D. A. J. Chem. Phys. 2001, 115, 3484.
21. (j) Dixon, D. A.; Feller, D.; Sandrone, G. J. Phys. Chem. A 1999, 103, 4744.
22. (k) Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X.; Ng, C.; Liu, J.; Chen, W.; Schwenke, D. W. J. Phys. Chem. A 2002, 106, 2727.
23. Feller, D.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 1998, 102, 7053.
24. (m) Dixon, D. A.; Feller, D.; Peterson, K. A. J. Chem. Phys. 2001, 115, 2576.
25. Purvis, G. D., III.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
26. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
27. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
28. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
29. Kendall, R. A., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
30. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2001.
31. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
32. Feller, D.; Peterson, K. A.; Jong, W. A. De; Dixon, D. A. J. Chem. Phys. 003, 118, 3510.
33. Dixon, D. A.; Grant, D. J.; Christe, K. O.; Peterson, K. A. Inorg. Chem. 2008, 47, 5485.
34. Martin, J. M. L.; Taylor, P. R. J. Phys. Chem. 1998, 102, 2995.
35. Bauschlicher, C. W., Jr.; Ricca, A. J. Phys. Chem. A 1999, 103, 4313.
36. Schlegel, H. B.; Harris, S. J. J. Phys. Chem. 1994, 98, 11178.
37. Rablen, P. R.; Hartwig, J. F. J. Am. Chem. Soc. 1999, 118, 4648.
38. Baeck, K. K.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 4604.
39. Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. J. Chem. Phys. 2001, 114, 9244.
40. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
41. Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
42. (a) Peterson, K. A. J. Chem. Phys. 2003, 119, 11099.
43. (b) Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113.
44. Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R. M.; Rauhut, G.; Schütz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO-2002, A Package of Initio Programs; Universitat Stuttgart: Stuttgart, Germany, and University of Birmingham: Birmingham, United Kingdom, 2002.
45. Rittby, M.; Bartlett, R. J. J. Phys. Chem. 1988, 92, 3033.
46. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1994, 99, 5219.
47. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
48. (a) Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
49. (b) Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. Symp 1976, 10, 1.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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.; Bakken, V.; 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.; and Pople, J. A. Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford, CT, 2004.
51. Moore, C. E. Atomic Energy Levels As Derived from the Analysis of Optical Spectra, Volume 1, H to V; U.S. National Bureau of Standards Circular 467, U.S. Department of Commerce, National Technical Information Service, COM-72-50282, Washington, D.C., 1949.
52. Davidson, E. R.; Ishikawa, Y.; Malli, G. L. Chem. Phys. Lett. 1981, 84, 226.
53. (a) Douglas, M.; Kroll, N. M. Ann. Phys. 974, 82, 89-155.
54. (b)Hess, B. A. Phys. Rev. A 1985, 32, 756-763.
55. (c) Hess, B. A. Phys. Rev. A 1986, 33, 3742-3748.
56. de Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 2001, 114, 48.
57. EMSL basis set library, http://www.emsl.pnl.gov/forms/basisform.html.
58. Karton, A.; Martin, J. M. L. J. Phys. Chem. A 2007, 111, 5936.
59. Storms, E.; Mueller, B. J. Phys. Chem. 1977, 81, 318.
60. Ruscic, B.; Mayhew, C. A.; Berkowitz, J. J. Chem. Phys. 1988, 88, 5580.
61. Gutowski, M.; Dixon, D. J. Phys. Chem. A 2005, 109, 5129.
62. Grant, D. J.; Dixon, D. A. J. Phys. Chem. A 2006, 110, 12955.
63. Matus, M. H.; Anderson, K. A.; Camaioni, D. M.; Autrey, S. T.; Dixon, D. A. J. Phys. Chem. A 2007, 111, 4411.
64. Martin, J. M. L.; Taylor, P. R. J. Phys. Chem. A 1998, 102, 2995.
65. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances; Begell House: New York, 1996; Vol. 3.
66. Kuchitsu, K. Ed. Structure of Free Polyatomic Molecules - Basic Data; Springer: Berlin, 1998.
67. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. Symp. 1989, 23, 199.
68. 21
69. Lau, K. H.; Hildebrand, D. L. J. Chem. Phys. 1980, 72, 4928.
70. Hildenbrand, D. L. J. Chem. Phys. 1996, 105, 10507.
71. Hunt, N. T.; Fan, W. Y.; Liu, Z.; Davies, P. B. J. Mol. Spectrosc. 1998, 191, 326.
72. Margrave, J. L. J. Phys. Chem. 1962, 66, 1209.
73. Bharate, N. S.; Bhartiya, J. B.; Behere, S. H. Proc. Indian Natl. Sci. Acad. Part A 1991, 419.
74. Hildenbrand, D. L.; Lau, K. H.; Baglio, J. W.; Struck, C. W. J. Phys. Chem. A 2001, 105, 4114.
75. Hall, J. H., Jr.; Halgren, T. A.; Kleier, D. A.; Lipscomb, W. N. J. Inorg. Chem. 1974, 103, 2520.
76. Brazier, C. R. J. Mol. Spectrosc. 1996, 177, 90.
77. Christe, K. Diplomarbeit, Uber die katalytische hydrierung von borsäuremethylester und borontrichlorid; PhD Thesis; Anorganisches Instute der Technologie Hochschule: Stuttgart, Germany, 1959.
78. Murib, J. H.; Bonecutter, C. A. Preparation of Boron Compounds, U.S. Patent, 3216797, Nov. 9, 1965; Verfahren zur Herstellung von Borhydriden, German Patent, 1094248, May 25, 1961.
79. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.