Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms

Journal of Physical Chemistry A

Volumn 114, Issue 31, 2010, Pages 8142-8155

  Hahn, David K ^a   Raghuveer, Krishans S ^b   Ortiz, J V ^a  

^a AUBURN UNIVERSITY   (United States)

^b SCIENCE APPLICATIONS INTERNATIONAL CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE BASIS SETS; COMPLEX MODEL; COMPUTATIONAL MODEL; COMPUTATIONAL TESTS; EXPERIMENTAL DATA; GAUSSIANS; HEATS OF FORMATION; QUANTUM CHEMICAL MODELS; STANDARD DEVIATION; STRUCTURAL TYPE; SULFUR ATOMS; VIBRATIONAL FREQUENCIES;

CHEMICAL WARFARE; COMBUSTION; INDUSTRIAL CHEMICALS; PHOSPHORUS; SULFUR;

CRACKING (CHEMICAL);

EID: 77955645802     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104576f     Document Type: Article

References (92)

1. LHomme, V.; Bruneau, C.; Soyer, N.; Brault, A. Eng. Chem. Prod. Res. Dev. 1984, 23, 96-102
2. Durig, J. R.; Smith, D. R.; Barron, D. A. J. Anal. Appl. Pyrol. 1989, 16, 37-48
3. Zegers, E. J. P.; Fisher, E. M. Combust. Sci. Technol. 1996, 116, 69-89
4. Zegers, E. J. P.; Fisher, E. M. Combust. Sci. Technol. 1998, 138, 85-103
5. Zegers, E. J. P.; Fisher, E. M. Combust. Flame 1998, 115, 230-240
6. Twarowski, A. Combust. Flame 1993, 94, 91-107
7. Twarowski, A. Combust. Flame 1995, 102, 41-54
8. Melius, C. F.; Binkley, J. S. Symp. (Int) Combustion 1986, 21, 1953-1963
9. Zachariah, M. R.; Westmoreland, P. R.; Burgess, D. R. F.; Tsang, W.; Melius, C. F. J. Phys. Chem. 1996, 100, 8737-8747
10. Allendorf, M. D.; Melius, C. F. J. Phys. Chem. 1993, 97, 720-728
11. Diau, E. W.; Lin, M. C.; Melius, C. F. J. Chem. Phys. 1994, 101, 3923-3927
12. Benson, S. W., Thermochemical Kinetics; John Wiley: New York, 1976.
13. Cioslowski, J.; Schimeczek, M.; Liu, G.; Stoyanov, V. J. Chem. Phys. 2000, 113, 9377-9389
14. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764-7776
15. Balabin, R. M. J. Phys. Chem. A 2010, 114, 3698-3702
16. Balabin, R. M.; Lomakina, E. I. J. Chem. Phys. 2009, 131 074104
17. Wu, J.; Xu, X. J. Chem. Phys. 2007, 127, 214105
18. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650-7657
19. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 2001, 114, 108-117
20. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 2007, 126 084108
21. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1996, 104, 2598-2619
22. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822-2827
23. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 2000, 112, 6532-6542
24. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916-4926
25. Parthiban, S.; Martin, J. M. L. J. Chem. Phys. 2001, 114, 6014-6029
26. 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.; Pople, J. A. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
27. Hess, B. A. Phys. Rev. A 1985, 32, 756-763
28. Wood, G. P. F.; Radom, L.; Petersson, G. A.; Barnes, E. C.; Frisch, M. J.; Montgomery, J. A., Jr. J. Chem. Phys. 2006, 125 094106
29. Bylaska, E. J.; de Jong, W. A.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.-D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchellc, 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.; Pollack, L.; 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 5.0; Pacific Northwest National Laboratory: Richland, Washington 99352-0999, USA, 2006.
30. Chase, M. W. NIST-JANAF Thermochemical Tables, Fourth ed. J. Phys. Chem. Ref. Data; 1998, Monograph 9, 1.
31. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1973.
32. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere Publishing Corp.: New York, 1984; Vol. 1.
33. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere Pub. Co: New York, 1989.
34. Lias, S. G.; Bartmess, J. E.; Leibman, J. F.; Levin, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. No. 1
35. Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, N.Y, 1970.
36. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986.
37. Wagman, D. D.; Evans, W. H. E.; Parker, V. B.; Schum, R. H.; Halow, I.; Mailey, S. M.; Churney, K. L.; Nuttall, R. L. The NBS Tables of Chemical Thermodynamic Properties. J. Phys. Chem. Ref. Data; NSRDS; U.S. Government Printing Office: Washington, DC, 1982; Vol. 11, Suppl. 2.
38. Berkowitz, J. J. Chem. Phys. 1988, 89, 7065-7076
39. Berkowitz, J.; Curtiss, L. A.; Gibson, S. T.; Greene, J. P.; Hillhouse, G. L.; Pople, J. A. J. Chem. Phys. 1986, 84, 375-384
40. Hildenbrand, D. L.; Lau, K. H. J. Chem. Phys. 1994, 100, 8373-8376
41. Berkowitz, J.; Greene, J. P.; Foropoulos, J., Jr.; Neskovic, O. M. J. Chem. Phys. 1984, 81, 6166-6175
42. Johnson, G. K.; Malm, J. G.; Hubbard, W. N. J. Chem. Thermodyn. 1972, 4, 879-891
43. Mata, F.; Carballo, N. J. Mol. Struct. 1983, 101, 233-238
44. Hargittai, I. Acta Chim. Acad. Sci. Hung. 1969, 60, 231-236
45. Cook, R. L.; De Lucia, F. C.; Helminger, P. J. Mol. Struct. 1975, 28, 237-246
46. Dréan, P.; Paplewski, M.; Demaison, J.; Breidung, J.; Thiel, W.; Beckers, H.; Bürger, H. Inorg. Chem. 1996, 35, 7671-7678
47. Ozeki, H.; Saito, S. J. Mol. Spectrosc. 2003, 219, 305-312
48. Kurimura, H.; Yamamoto, S.; Egawa, T.; Kuchitsu, K. J. Mol. Struct. 1986, 140, 79-86
49. Beckers, H.; Bogey, M.; Breidung, J.; Bürger, H.; Demaison, J.; Dréan, P.; Paplewski, P.; Thiel, W.; Walters, A. J. Mol. Spectrosc. 2001, 210, 213-223
50. Denis, P. A.; Ventura, O. N. Int. J. Quantum Chem. 2000, 80, 439-446
51. Sinha, P.; Boesch, S. E.; Gu, C.; Wheeler, R. A.; Wilson, A. K. J. Phys. Chem. A 2004, 108, 9213-9217
52. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513
53. Kawaguchi, K.; Hirota, E.; Ohishi, M.; Suzuki, H.; Takano, S. J. Mol. Spectrosc. 1988, 130, 81-85
54. Ohashi, N.; Kawaguchi, K.; Hirota, E. J. Mol. Spectrosc. 1984, 103, 337-349
55. Johnson, R. D., III. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database; 2006, 101. (http://srdata.nist.gov/cccbdb).
56. Bailleux, S.; Bogey, M.; Demuynck, C.; Liu, Y.; Walters, A. J. Mol. Spectrosc. 2002, 216, 465-471
57. Kojima, T.; Breig, E. L.; Lin, C. C. J. Chem. Phys. 1961, 35, 2139-2144
58. Yamada, C.; Chang, M. C.; Hirota, E. J. Chem. Phys. 1987, 86, 3804-3806
59. Nelson, R. J. Chem. Phys. 1963, 39, 2382-2383
60. Bartell, L. S.; Brockway, L. O. J. Chem. Phys. 1960, 32, 512-515
61. Ben Sari-Zizi, N.; Bürger, H.; Litz, M.; Najib, H.; Radtke, J. J. Mol. Spectrosc. 1996, 177, 46-57
62. Wilkins, C. J.; Hagen, K.; Hedberg, L.; Shen, Q.; Hedberg, K. J. Am. Chem. Soc. 1975, 97, 6352-6358
63. Brassington, N. J.; Edwards, H. G. M.; Long, D. A. J. Raman Spectrosc. 1981, 11, 346-348
64. Beagley, B.; Cruickshank, D. W. J.; Hewitt, T. G.; Jost, K. H. Trans. Faraday Soc. 1969, 65, 1219-1230
65. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Von Nostrand: Reinhold, NY, 1979.
66. Pathak, C. M.; Palmer, H. B. J. Mol. Spectrosc. 1969, 32, 157-162
67. Bogey, M.; Demuynck, C.; Destombes, J. L. J. Mol. Spectrosc. 1982, 95, 35-42
68. Hameka, H. F.; Emery, S. L.; Famini, G. R.; Jensen, J. O.; Leonard, J. M.; Reutter, D. J. Phosphorus, Sulfur, and Silicon 1990, 53, 373-388
69. Whiffen, D. H. Mol. Phys. 1980, 39, 391-405
70. Saito, S. J. Mol. Spectrosc. 1969, 30, 1-16
71. Lacy, M.; Whiffen, D. H. Mol. Phys. 1981, 43, 1205-1217
72. Ortigoso, J.; Escribano, R.; Maki, A. G. J. Mol. Spectrosc. 1989, 138, 602-613
73. Hargittai, I.; Rozsondai, B.; Nagel, B.; Bulcke, P.; Robinet, G.; Labarre, J.-F. J. Chem. Soc., Dalton Trans. 1978, 861-868
74. Hargittai, M.; Hargittai, I. J. Mol. Struct. 1981, 73, 253-255
75. Karakida, K. I.; Kuchitsu, K. Inorg. Chim. Acta 1975, 16, 29-34
76. Jacox, M. E. Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. In NIST Chemistry WebBook, NIST Standard Reference Database No. 69, Linstrom, P. J.; Mallard, W. G. Eds.; National Institute of Standards and Technology: Gaithersburg MD, 20899; http://webbook.nist.gov (accessed Dec. 5, 2008).
77. Shimanouchi, T. Molecular Vibrational Frequencies. In NIST Chemistry WebBook, NIST Standard Reference Database No. 69; Linstrom, P. J.; Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD, 20899; http://webbook.nist.gov (accessed Dec. 5, 2008).
78. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere Publishing Corp.: New York, 1984; Vol. 1.
79. Gunn, S. R.; Green, L. G. J. Phys. Chem. 1961, 65, 779-783
80. Luo, Y.-R.; Benson, S. W. J. Am. Chem. Soc. 1989, 111, 2482-2487
81. Pilcher, G. The Chemistry of Organophosphorus Compounds; Hartley, F. R., Ed.; Wiley: New York, 1990.
82. Gunn, S. R.; Green, L. G. J. Phys. Chem. 1961, 65, 779-783
83. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1993, 98, 2568-2579
84. Nicovich, J. M.; Kreutter, K. D.; van Dijk, C. A.; Wine, P. H. J. Phys. Chem. 1992, 96, 2518-2528
85. Good, W. D.; Lacina, J. L.; McCullough, J. P. J. Phys. Chem. 1961, 65, 2229-2231
86. Voronkov, M. G.; Klyuchnikov, V. A.; Kolabin, S. N.; Shvets, G. N.; Varusin, P. I.; Deryagina, E. N.; Korchevin, N. A.; Tsvetnitskaya, S. I. Dokl. Phys. Chem. (Engl. Transl.) 1989, 307, 650-653
87. Masude, N.; Nagano, Y.; Sakiyama, M. J. Chem. Thermodyn. 1994, 26, 971-975
88. Hubbard, W. N.; Scott, D. W.; Frow, F. R.; Waddington, G. J. Am. Chem. Soc. 1955, 77, 5855-5858
89. Kudchadker, A. P.; Kudchadker, S. A.; Wilhoit, R. C.; Gupta, S. K. Thiophene, 2, 3- and 2, 5- Dihydrothiophene and Tetrahydrothiophene. In API Monograph 717-781; American Petroleum Institute: Washington, D.C., 1981.
90. Mansson, M.; Sunner, S. Acta Chem. Scand. 1962, 16, 1863-1869
91. Mackle, H.; Steele, W. V. Trans. Faraday Soc. 1969, 65, 2053-2059
92. Mackle, H.; Macnally, D. V.; Steele, W. V. Trans. Faraday Soc. 1969, 65, 2060-2068