Anharmonic force field and equilibrium structure of nitric acid

Journal of Molecular Spectroscopy

Volumn 254, Issue 2, 2009, Pages 99-107

  Gutle, C ^a   Demaison, J ^b   Rudolph, H D ^c  

^a UNIVERSITÉ PARIS EST CRÉTEIL   (France)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^c UNIVERSITY OF ULM   (Germany)

Author keywords

Ab initio; Anharmonic force field; Equilibrium structure; HNO3; Nitric acid

Indexed keywords

ACIDS; NITRIC ACID;

AB INITIO; AB INITIO STRUCTURES; ANHARMONIC FORCE FIELD; BASIS SETS; CCSD; CORE CORRELATIONS; DOUBLE BONDS; EQUILIBRIUM ROTATIONAL CONSTANTS; EQUILIBRIUM STRUCTURE; FORCE FIELDS; HNO3; INTERACTION PARAMETERS; ISOTOPOLOGUES; PRINCIPAL AXES; QUARTIC FORCE FIELDS; ROTATIONAL CONSTANTS; SINGLE BONDS;

EQUILIBRIUM CONSTANTS;

EID: 61849153444     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2009.01.009     Document Type: Article

References (66)

1. Russell II J.M., Farmer C.B., Rinsland C.P., Zander R., Froidevaux L., Toon G.C., Gao B., Shaw J., and Gunson M. J. Geophys. Res. D 93 (1988) 1718-1736
2. Oelhaf H., Von Clarmann T., Fischer H., Friedl-Vallon F., Frizsche Ch., Linden A., Piesch Ch., Seefeldner M., and Völker W. Geophys. Res. Lett. 21 (1994) 1263-1266
3. Camy-Peyret C., Payan S., Jeseck P., and Té Y. C.R. Acad. Sci. Paris Ser. IV 2 (2001) 905-922
4. Rinsland C.P., Zander R., and Demoulin P. J. Geophys. Res. D 96 (1991) 9379-9389
5. Perrin A. Spectrochim. Acta A 54 (1998) 375-393
6. Perrin A., Orphal J., Flaud J.-M., Klee S., Mellau G., Mäder H., Walbrodt D., and Winnewisser M. J. Mol. Spectrosc. 228 (2004) 375-391
7. K.J. Feierabend, D.K. Havey, M.E. Vamer, J.F. Stanton, V. Vaida, J. Chem. Phys. 124 (2006) 124323-1-124323-6.
8. Purvis III G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910-1918
9. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479-483
10. Almlöf J., and Taylor P.R. J. Chem. Phys. 86 (1987) 4070-4077
11. I.M. Konen, E.X.J. Li, M.I. Lester, J. Vázquez, J.F. Stanton, J. Chem. Phys. 125 (2006) 074310-1-074310-12.
12. Petkie D.T., Helminger P., Butler R.A.H., Albert S., and De Lucia F.C. J. Mol. Spectrosc. 218 (2003) 127-130
13. Petkie D.T., Helminger P., Behnke M., Medvedev I.R., and De Lucia F.C. J. Mol. Spectrosc. 233 (2005) 189-196
14. Petkie D.T., Kipling M., Jones A., Helminger P., Medvedev I.R., Maeda A., Behnke M., Drouin B.J., and Miller C.E. J. Mol. Spectrosc. 251 (2008) 358-364
15. Ott M.E., Craddock M.B., and Leopold K.R. J. Mol. Spectrosc. 229 (2005) 286
16. Albinus L., Spieckermann J., and Sutter D.H. J. Mol. Spectrosc. 133 (1989) 128-147
17. Millen D.J., and Morton J.R. J. Chem. Soc. (1960) 1523-1528
18. Cox A.P., and Riveros J.M. J. Chem. Phys. 42 (1965) 3106-3112
19. Ghosh P.N., Blom C.E., and Bauder A. J. Mol. Spectrosc. 89 (1981) 159-173
20. Cox A.P., Ellis M.C., Attfield C.J., and Ferris A.C. J. Mol. Struct. 320 (1994) 91-106
21. Demaison J., Herman M., and Lievin J. Int. Rev. Phys. Chem. 26 (2007) 391-420
22. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618-622
23. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133-1138
24. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
25. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
26. Becke A.D. J. Chem. Phys. 107 (1997) 8554-8560
27. Hamprecht F.A., Cohen A.J., Tozer D.J., and Handy N.C. J. Chem. Phys. 109 (1998) 6264-6271
28. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007-1023
29. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796-6806
30. Martin J.M.L., and Taylor P.R. Chem. Phys. Lett. 248 (1996) 336-344
31. Peterson K.A., and Dunning Jr. T.H. J. Chem. Phys. 117 (2002) 10548-10560
32. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
33. Margulès L., Demaison J., and Rudolph H.D. J. Mol. Struct. 599 (2001) 23-30
34. Martin J.M.L., and Taylor P.R. Chem. Phys. Lett. 225 (1994) 473-479
35. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, Revision D.01, 2004.
36. Stanton J.F., Gauss J., Watts J.D., Lauderdale W.J., and Bartlett R.J. Int. J. Quant. Chem. Symp. 26 (1992) 879-894
37. See also .
38. MOLPRO 2000 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions from R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, and T. Thorsteinsson. See P.J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 112 (2000) 3106-3107.
39. Lee T.J., and Taylor P.R. Int. J. Quant. Chem. Symp. 23 (1989) 199-207
40. Demaison J., Herman M., Liévin J., and Rudolph H.D. J. Phys. Chem. A 111 (2007) 2602
41. Margulès L., Demaison J., and Rudolph H.D. J. Mol. Struct. 599 (2001) 23
42. Demaison J., Császár A.G., and Dehayem-Kamadjeu A. J. Phys. Chem. A 110 (2006) 13609-13617
43. Dressler S., and Thiel W. Chem. Phys. Lett. 273 (1997) 71-78
44. Boese A.D., Klopper W., and Martin J.M.L. Int. J. Quant. Chem. 104 (2005) 830-845
45. Schneider W., and Thiel W. Chem. Phys. Lett. 157 (1989) 367-373
46. Papousek D., and Aliev M.R. Molecular Vibrational-Rotational Spectra (1982), Elsevier, Amsterdam
47. Wong M.W. Chem. Phys. Lett. 256 (1996) 391-399
48. Lee T.J., and Scuseria G.E. In: Langhoff S.R. (Ed). Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (1995), Kluwer, Dordrecht 47-108
49. W. Gordy, R.L. Cook, Microwave Molecular Spectra, Wiley, New York, 1984 (Chapter XI).
50. Breidung J., Demaison J., D'Eu J.-F., Margulès L., Collet D., Mkadmi E.B., Perrin A., and Thiel W. J. Mol. Spectrosc. 228 (2004) 7-22
51. Belsley D.A. Conditioning Diagnostics (1991), Wiley, New York
52. Sen A., and Srivastava M. Regression Analysis (1990), Springer-Verlag, New York
53. L.S. Bartell, D.J. Romanesko, T.C. Wong, in: G.A. Sims, L.E. Sutton (Eds.), Chemical Society Specialist Periodical Report No. 20: Molecular Structure by Diffraction Methods, vol. 3, The Chemical Society, London, 1975, p. 72.
54. Watson J.K.G., Roytburg A., and Ulrich W. J. Mol. Spectrosc. 196 (1999) 102-119
55. Sironneau V., Orphal J., Demaison J., and Chelin P. J. Phys. Chem. A 112 (2008) 10697-10702
56. Demaison J., Herman M., Liévin J., Margulès L., and Møllendal H. J. Mol. Spectrosc. 244 (2007) 160-169
57. Tan T.L., Loi E.C., and Lua K.T. J. Mol. Spectrosc. 155 (1992) 420
58. Drouin B.J., Miller C.E., Fry J.L., Petkie D.T., Helminger P., and Medvedev I.R. J. Mol. Spectrosc. 236 (2006) 29-34
59. Saleck A.H., Winnewisser G., and Yamada K.M.T. Mol. Phys. 76 (1992) 1443-1455
60. Degli Esposti C., Tamassia F., Cazzoli G., and Kisiel Z. J. Mol. Spectrosc. 170 (1995) 582-600
61. McKellar A.R.W., Watson J.K.G., and Howard B.J. Mol. Phys. 86 (1995) 273-286
62. Morino Y., and Tanimoto M. Can. J. Phys. 62 (1984) 1315-1322
63. S.G. Francis, J.N. Harvey, N.R. Walker, A.C. Legon, J. Chem. Phys. 128 (2008) 204305-1-204305-9.
64. Kwabia Tchana F., Orphal J., Kleiner I., Rudolph H.D., Willner H., Garcia P., Bouba O., Demaison J., and Redlich B. Mol. Phys. 102 (2004) 1509-1521
65. Shen Q., and Hedberg K. J. Phys. Chem. A 102 (1998) 6470-6476
66. Dickinson R., Kirby G.W., Sweeny J.G., and Tyler J.K. J. Chem. Soc. Faraday Trans. II 74 (1978) 1393-1402