A theoretical study of BrCN+ in the 2Π electronic ground state: Large amplitude bending motion

Journal of Molecular Spectroscopy

Volumn 243, Issue 2, 2007, Pages 202-218

  Hirano, Tsuneo ^a   Okuda, Rei ^b   Nagashima, Umpei ^b   Nakashima, Yoshihiro ^c   Tanaka, Keiichi ^c   Jensen, Per ^d  

^a OCHANOMIZU UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c KYUSHU UNIVERSITY   (Japan)

^d UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

Ab initio; BrCN+; Electronic ground state; MORBID; RENNER; Rotation Vibration energies; Structure

Indexed keywords

BENDING MOTION; ELECTRONIC GROUND STATE; FERMI RESONANCE; STRUCTURAL PARAMETERS;

ELECTRONIC STATES; ELECTRONIC STRUCTURE; FERMI LEVEL; GROUND STATE; MOLECULAR ORIENTATION; POTENTIAL ENERGY;

BROMINE COMPOUNDS;

EID: 34447631481     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2007.02.006     Document Type: Article

References (55)

1. Hirano T., Okuda R., Nagashima U., Špirko V., and Jensen P. J. Mol. Spectrosc. 236 (2006) 234-247
2. Hirano T., Okuda R., Nagashima U., and Jensen P. Mol. Phys. 105 (2007) 599-611
3. Hirano T., Okuda R., Nagashima U., and Jensen P. J. Chem. Phys. 127 (2007) 014303
4. T. Hirano, R. Okuda, U. Nagashima, P. Jensen, in preparation.
5. Hirano T., Amano M., Mitsui Y., Itono S.S., Okuda R., Nagashima U., and Jensen P. J. Mol. Spectrosc. 243 (2007) 269-281
6. Lide Jr. D.R., and Kuczkowski R.L. J. Chem. Phys. 46 (1967) 4768-4774
7. Matsumura C., and Lide Jr. D.R. J. Chem. Phys. 50 (1969) 71-75
8. Lide Jr. D.R., and Matsumura C. J. Chem. Phys. 50 (1969) 3080-3086
9. Watson J.K.G., Roytburg A., and Ulrich W. J. Mol. Spectrosc. 196 (1999) 102-119
10. Walker K.A., Evans C.J., Suh S.-H.K., Gerry M.C.L., and Wat-son J.K.G. J. Mol. Spectrosc. 209 (2001) 178-191
11. Jensen P., Brumm M., Kraemer W.P., and Bunker P.R. J. Mol. Spectrosc. 171 (1995) 31-57
12. Kolbuszewski M., Bunker P.R., Jensen P., and Kraemer W.P. Mol. Phys. 88 (1996) 105-124
13. Osmann G., Bunker P.R., Jensen P., and Kraemer W.P. Chem. Phys. 225 (1997) 33-54
14. Jensen P., Osmann G., and Bunker P.R. In: Jensen P., and Bunker P.R. (Eds). Computational Molecular Spectroscopy (2000), Wiley, Chichester, England. http://www.chem.uni-wuppertal.de/cms/
15. Jensen P. J. Mol. Spectrosc. 128 (1988) 478-501
16. Jensen P. J. Chem. Soc., Faraday Trans. 2 84 (1988) 1315-1340
17. Jensen P. J. Mol. Spectrosc. 132 (1988) 429-457
18. Jensen P. In: Wilson S., and Diercksen G.H.F. (Eds). Methods in Computational Molecular Physics (1992), Plenum Press, New York
19. Bludský O., Špirko V., Odaka T.E., Jensen P., and Hirano T. J. Mol. Struct. 695-696 (2004) 219-226
20. Odaka T.E., Jensen P., and Hirano T. J. Mol. Struc. 795 (2006) 14-41
21. Y. Nakashima, T. Ogawa, M. Matsuo, K. Tanaka, Presentation MG12, 60th Ohio State University International Symposium on Molecular Spectroscopy, Columbus, OH, 2005.
22. Allan M., and Maier J.P. Chem. Phys. Letters 41 (1976) 231-235
23. Heilbronner E., Hornung V., and Muszkat K.A. Helv. Chim. Acta 53 (1970) 347-351
24. Grieman F.J., Mahan B.H., and O'Keefe A. J. Chem. Phys. 74 (1981) 857-861
25. Leutwyler S., Maier J.P., and Spittel U. J. Chem. Phys. 83 (1985) 506-510
26. Fulara J., Klapstein D., Kuhn R., and Maier J.P. J. Phys. Chem. 89 (1985) 4213-4219
27. Hanratty M.A., Rösslein M., Celii F.G., Wyttenbach T., and Maier J.P. Mol. Phys. 64 (1988) 865-878
28. Rösslein M., Hanratty M.A., and Maier J.P. Mol. Phys. 68 (1989) 823-833
29. Salud C., Fehér M., and Amano T. J. Mol. Spectrosc. 162 (1993) 172-177
30. Chau F.T., McDowell C.A., and Tang Y.W. J. Electron Spectrosc. Relat. Phenom. 61 (1993) 217-229
31. Hollas J.M., and Sutherley T.A. Mol. Phys. 22 (1971) 213-223
32. Eland J.H.D., Baltzer P., Lundqvist M., Wannberg B., and Karlsson L. Chem. Phys. 212 (1996) 457-469
33. Petrie S. Phys. Chem. Chem. Phys. 1 (1999) 2897-2905
34. Biczysko M., and Tarroni R. Chem. Phys. Letters 415 (2005) 223-229
35. Mishra S., Vallet V., Poluyanov L.V., and Domcke W. J. Chem. Phys. 124 (2006) 044317
36. Hougen J.T. J. Chem. Phys. 37 (1962) 403-408
37. Hougen J.T. J. Chem. Phys. 38 (1963) 1524-1525
38. Brown J.M. In: Jensen P., and Bunker P.R. (Eds). Computational Molecular Spectroscopy (2000), Wiley, Chichester, England
39. MOLPRO, version 2002.6, is a package of ab initio programs designed by H.-J. Werner and P.J. Knowles. It is based on previous versions designed by 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, P.J. Knowles, 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, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, H.-J. Werner.
40. Douglas M., and Kroll N.M. Ann. Phys. (N.Y.) 82 (1974) 89-155
41. Reiher M., and Wolf A. J. Chem. Phys. 121 (2004) 2037-2047
42. Roos B.O., Lindh R., Malmqvist P.-Å., Veryazov V., and Widmark P.-O. J. Phys. Chem. A 108 (2004) 2851-2858. http://www.teokem.lu.se/molcas/basis/64/ANO-RCC.txt The ANO-RCC basis sets in MOLCAS library () were employed
43. Langhoff S.R., and Davidson E.R. Int. J. Quantum Chem. 8 (1974) 61-72
44. Berning A., Schweizer M., -J Werner H., Knowles P.J., and Palmieri P. Mol. Phys. 98 (2000) 1823-1833
45. de Jong W.A., Harrison R.J., and Dixon D.A. J. Chem. Phys. 114 (2001) 48-53. http://www.emsl.pnl.gov/forms/basisform.html The cc-pVTZ-DK basis set from the EMSL library () was employed
46. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007-1023
47. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796-6806
48. Knowles P.J., and Werner H.-J. Theor. Chim. Acta 84 (1992) 95-103
49. Bunker P.R., and Jensen P. Molecular Symmetry and Spectroscopy. 2nd ed. (1998), NRC Research Press, Ottawa, Canada
50. Hougen J.T. J. Chem. Phys. 36 (1962) 519-534
51. Brown J.M., Hougen J.T., Huber K.-P., Johns J.W.C., Kopp I., Lefebvre-Brion H., Merer A.J., Ramsay D.A., Rostas J., and Zare R.N. J. Mol. Spectrosc. 55 (1975) 500-503
52. Carter S., Handy N.C., Puzzarini C., Tarroni R., and Palmieri P. Mol. Phys. 98 (2000) 1697-1712
53. Lie J., and Dagdigian P.J. J. Chem. Phys. 114 (2001) 2137-2143
54. Kraitchman J. Am. J. Phys. 21 (1953) 17-24
55. Maki A. J. Chem. Phys. 38 (1963) 1261-1262