Bond dissociation energies in second-row compounds

Journal of Physical Chemistry A

Volumn 112, Issue 14, 2008, Pages 3145-3156

  Grant, Daniel J ^a   Matus, Myrna H ^a   Switzer, Jackson R ^a   Dixon, David A ^a   Francisco, Joseph S ^b   Christe, Karl O ^c  

^a UNIVERSITY OF ALABAMA   (United States)

^b PURDUE UNIVERSITY   (United States)

^c UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; BOND STRENGTH (MATERIALS); CHEMICAL BONDS; CLUSTER ANALYSIS; DISSOCIATION; FLUORINE; FLUORINE COMPOUNDS; LIGANDS; NUMERICAL METHODS; SHELLS (STRUCTURES); SULFUR HEXAFLUORIDE;

BOND DISSOCIATION ENERGIES; COMPLETE BASIS SET LIMIT; COMPLETE BASIS SETS; COUPLED-CLUSTER THEORY; POLYATOMIC MOLECULES; REORGANIZATION ENERGIES; SCALAR-RELATIVISTIC EFFECTS; ZERO-POINT ENERGIES;

MOLECULES;

EID: 46749140858     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710373e     Document Type: Article

References (117)

1. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon Press: Oxford, 1984.
2. (a) Nicolaides, A.; Borden, W. T. J. Am. Chem. Soc. 1991, 113, 6750.
3. (b) Wang, S. Y.; Borden, W. T. J. Am. Chem. Soc. 1989, 111, 7282.
4. (a) Carter, E. A.; Goddard, W. A., III. J. Am. Chem. Soc. 1988, 110, 4077.
5. (b) Carter, E. A.; Goddard, W. A., III. J. Phys. Chem. 1986, 90, 998.
6. Grant, D. J.; Dixon, D. A. J. Phys. Chem. 2006, 110, 12955.
7. Dunning, T. H., Jr. J. Phys. Chem. 2000, 104, 9062.
8. (a) Peterson, K. A.; Xantheas, S. S.; Dixon, D. A.; Dunning, T. H., Jr. J. Phys. Chem. A 1998, 102, 2449.
9. (b) Feller, D.; Peterson, K. A. J. Chem. Phys. 1998, 108, 154.
10. (c) Dixon, D. A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209.
11. (d) Feller, D.; Peterson, K. A. J. Chem. Phys. 1999, 110, 8384.
12. (e) Feller, D.; Dixon, D. A. J. Phys. Chem. A 1999, 103, 6413.
13. (f) Feller, D. J. Chem. Phys. 1999, 111, 4373.
14. (g) Feller, D.; Dixon, D. A. J. Phys. Chem. A 2000, 104, 3048.
15. (h) Feller, D.; Sordo, J. A. J. Chem. Phys. 2000, 113, 485.
16. (i) Feller, D.; Dixon, D. A. J. Chem. Phys. 2001, 115, 3484.
17. (j) Dixon, D. A.; Feller, D.; Sandrone, G. J. Phys. Chem. A 1999, 103, 4744.
18. (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.
19. (l) Feller, D.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 1998, 102, 7053.
20. (m) Dixon, D. A.; Feller, D.; Peterson, K. A. J. Chem. Phys. 2001, 115, 2576.
21. (n) Pollack, L.; Windus, T. L.; de Jong, W. A.; Dixon, D. A. J. Phys. Chem. A 2005, 109, 6934.
22. Purvis, G. D., Ill; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
23. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
24. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
25. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
26. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
27. McQuarrie, D. A. Statistical Mechanics, University Science Books: Sausalito, CA, 2001.
28. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
29. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; Journal of Physical Chemistry Reference Data Monograph 9; American Institute of Physics: Woodbury, NY, 1998; Suppl. 1. See also Linstrom, P. J.; Mallard, W. G., Eds. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005, National Institute of Standards and Technology: Gaithersburg MD (http://webbook.nist.gov/chemistry/).
30. Luo, T.-R. Comprehensive Handbook of Chemical Bond Energies; CRC Press: Boca Raton, FL, 2007.
31. Ahlrichs, R.; Becherer, R.; Binnewies, M.; Borrmann, H.; Lakenbrink, M.; Schunck, S.; Schnöckel, H. J. Am. Chem. Soc. 1986, 108, 7905.
32. Beckers, H.; Bürger, H.; Paplewski, P.; Bogey, M.; Demaison, J.; Dréan, P.; Walters, A.; Breidung, J.; Thiel, W. Phys. Chem. Chem. Phys. 2001, 3, 4247.
33. Gustev, G. L. J. Chem. Phys. 1993, 98, 444.
34. Tschumper, G. S.; Fermann, J. T.; Schaefer, H. F., III. J. Chem. Phys. 104, 10, 3676.
35. Gu, J.; Leszczynski, J. J. Phys. Chem. A 1999, 103, 7856.
36. Bott, J. F.; Jacobs, T. A. J. Chem. Phys. 1969, 50, 3850.
37. Harland, P. W.; Thynne, J. C. J. J. Phys. Chem. 1971, 75, 3517.
38. Hildebrand, D. L. J. Phys. Chem. 1973, 77, 897.
39. Lyman, J. L. J. Chem. Phys. 1977, 67, 1868.
40. Benson, S. W. J. Am. Chem. Soc. 1978, 78, 23.
41. Kiang, T.; Estler, R. C.; Zare, R. N. J. Chem. Phys. 1979, 70, 5925.
42. Kiang, T.; Zare, R. N. J. Am. Chem. Soc. 1980, 102, 4024.
43. Babcock, L. M.; Streit, G. E. J. Chem. Phys. 1981, 74, 5700.
44. Tsang, W.; Herron, J. T. J. Chem. Phys. 1992, 96, 4272.
45. Fisher, E. R.; Kickel, B. L.; Armentrout, P. B. J. Chem. Phys. 1992, 97, 4859.
46. Stevens-Miller, A. E.; Miller, T. M.; Viggiano, A. A.; Morris, R. A.; Van, Doren, J. M.; Arnold, S. T.; Paulson, J. F. J. Chem. Phys. 1995, 102, 8865.
47. Endo, Y.; Saito, S.; Hirota, E. J. Chem. Phys. 1981, 74, 1568.
48. Kronberg, M.; von Ahsen, S.; Willner, H.; Francisco, J. S. Angew. Chem., Int. Ed. 2005, 44, 253.
49. Ziegler, T.; Gustev, G. L. J. Chem. Phys. 1992, 96, 7623.
50. Irikura, K. K. J. Chem. Phys. 1995, 102, 5357.
51. Cheung, Y.-S.; Chen, Y.-J.; Ng, C. Y.; Chiu, S.-W.; Li, W.-K. J. Am. Chem. Soc. 1995, 117, 9725.
52. King, R. A.; Galbraith, J. M.; Schaefer, H. F., III. J. Phys. Chem. 1996, 100, 6061.
53. Bauschlicher, C. W., Jr.; Ricca, A. J. Phys. Chem. 1998, 102, 4722.
54. Miller, T. M.; Arnold, S. T.; Viggiano, A. A. Inter. J. Mass. Spec. 2003, 227, 413.
55. Dunning, T. H., Jr.; Peterson, K. A., Wilson, A. K. J. Chem. Phys. 2001, 114, 9244.
56. 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; Universität Stuttgart, Stuttgart, Germany, University of Birmingham, Birmingham, United Kingdom, 2002.
57. Rittby, M.; Bartlett, R. J. J. Phys. Chem. 1988, 92, 3033,
58. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1994, 99, 5219.
59. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
60. Frisch, M. J.; Tracks, 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.; Kiene, 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.; Pople, J. A. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
61. Dunham, J. L. Phys. Rev. 1932, 41, 721.
62. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
63. Lee, T. J.; Rice, J. E.; Scuseria, G. E.; Schaefer, H. F., III. Theor. Chim. Acta 1989, 75, 81.
64. (a) Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
65. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
66. Davidson, E. R.; Ishikawa, Y.; Malli, G. L. Chem. Phys. Lett. 1981, 84, 226.
67. (a) Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89-155.
68. (b) Hess, B. A. Phys. Rev. A 1985, 32, 756-763.
69. (c) Hess, B. A. Phys. Rev. A 1986, 33, 3742-3748.
70. de Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 2001, 7/4, 48.
71. EMSL basis set library, http://www.emsl.pnl.gov/forms/basisform.html.
72. Moore, C. E. Atomic Energy Levels; U.S. National Bureau of Standards Circular: Washington, DC, 1949; p 467.
73. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold Co.: New York, 1979.
74. (a) Martin, J. M. L.; Uzan, O. Chem. Phys. Lett. 1998, 282, 16.
75. (b) Martin, J. M. L. J. Chem. Phys. 1998, 108, 2791.
76. (a) Bauschlicher, C. W., Jr.; Partridge, H. Chem. Phys. Lett. 1995, 240, 533.
77. (b) Bauschlicher, C. W., Jr.; Ricca, A. J. Phys. Chem. 1998, 102, 8044.
78. Kuchitsu, K. Ed. Structure of Free Polyatomic Molecules-Basic Data; Springer: Berlin, 1998.
79. Hellwege, K. H.; Hellwege, A. M.; Eds. Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules; Springer-Verlag: Berlin, 1976.
80. Moritani, T.; Kuchitsu, K.; Morino, Y. Inorg. Chem. 1971, 10, 344.
81. (a) Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsey, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619.
82. (b) Kagann, R. H.; Ozier, I.; Gerry, M. C. L. Chem. Phys. Lett. 1977, 47, 572.
83. (c) Smith. J. G. Mol. Phys. 1976, 32, 621.
84. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B.. Thermodynamic Properties of Individual Substances. 4th ed.: Hemisphere Pub. Co.: New York, 1989.
85. Endo, Y.; Saito, S.; Hirota, E.: Chikaraishi, T. J. Mol. Spectrosc. 1979, 77, 222.
86. (a) Ferguson, R. C. J. Am. Chem. Soc. 1954, 76, 850.
87. (b) Lucas, N. J. D.; Smith, J. G. J. Mol. Spectrosc. 1972, 43, 327.
88. Tolles, W. M.; Gwinn, W. D. J. Chem. Phys. 1962, 36, 1119.
89. Kimura, K.; Bauer, S. H. J. Chem. Phys. 1963, 39, 3172.
90. Lide, D. R.; Mann, D. E.; Fristom, R. M. J. Chem. Phys. 1957, 26, 734.
91. Gundersen, G.; Hedberg, K. J. Chem. Phys. 1969, 51, 2500.
92. Hencher. J. L.; Cruickshank. D. W. J.; Bauer, S. H. J. Chem. Phys. 1968, 48, 518.
93. Zhao, Y.; Setser, D. W. Chem. Phys. Lett. 1993, 270, 362.
94. Saito, S.; Endo, Y.; Hirota, E. J. Chem. Phys. 1986, 85, 1778.
95. Shimanouchi, T. Tables of Molecular Vibrational Frequencies Consolidated Volume 1, NSRDS-NBS 39; National Bureau of Standards: Washington, DC, 1972.
96. Shimanouchi, T. J. Phys. Chem. Ref. Data 1977, 6, 993.
97. Haas, A.; Willner, H. Spectrochim. Acta 1978, 34A, 541.
98. Endo, Y.; Saito, S.; Hirota, E. J. Chem. Phys. 1981, 74, 1568.
99. Hassanzadeh, P.; Andrews, L. J. Phys. Chem. 1992, 96, 79.
100. Christe, K. O.; Willner, H.; Sawodny, W. Spectrochim. Acta, Part A 1979, 35A, 1347.
101. Sawodny, W.; Birk, K.; Fogarasi, G.; Christe, K. O. Z. Naturforsch., B 1980, 358, 1137.
102. Kronberg, M.; von Ahsen, S.; Willner, H.; Francisco, J. S. Angew. Chem., Int. Ed. 2005, 44, 253.
103. Christe, K. O.; Schack, C. J.; Curtis, E. C. Spectrochim. Acta, Part A 1977, 33A, 323.
104. Christe, K. O.; Dixon, D. A.; Goldberg, I. B.; Schack, C. J.; Walther, B. W.; Wang, J. T.; Williams, F. J. Am. Chem. Soc. 1993, 115, 1129.
105. McDowell, R. S.; Aldridge, J. P.; Holland, R. F. J. Phys. Chem. 1976, 80, 1203.
106. Gutowski, K. E.; Dixon, D. A. J. Phys. Chem. A 2006, 170, 12044.
107. (a) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
108. (b) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
109. (c) Reed, A. E.; Weinhold, F. J. Chem. Phys. 1983, 78, 4066.
110. (d) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
111. (e) Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
112. (f) Weinhold, F.; Landis, C. R. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective; Cambridge University Press: New York, 2003.
113. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
114. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
115. Godbout, N.; Salahub, D. R.; Andzelm. J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
116. Bauschlicher, C. W., Jr. J. Phys. Chem. A 2000, 104, 2281.
117. Herzberg, G., Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, Van Nostrand Reinhold Co.: New York, 1966.