Rotation-Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH3

Advances in Quantum Chemistry

Volumn 48, Issue , 2005, Pages 209-

  Yurchenko, Sergei N ^a   Thiel, Walter ^a   Carvajal, Miguel ^b   Lin, Hai ^c   Jensen, Per ^d  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b UNIVERSITY OF HUELVA   (Spain)

^c University of Minnesota   (United States)

^d UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33645852881     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0065-3276(05)48014-4     Document Type: Article

References (51)

1. S. N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J. Zheng and W. Thiel, Mol. Phys., 2005, 103, 359.
2. Hougen J.T., Bunker P.R., and Johns J.W.C. J. Mol. Spectrosc. 34 (1970) 136
3. Bunker P.R., and Jensen P. Molecular Symmetry and Spectroscopy. 2nd edn. (1998), NRC Research Press, Ottawa
4. Lin H., Thiel W., Yurchenko S.N., Carvajal M., and Jensen P. J. Chem. Phys. 117 (2002) 11265
5. Yurchenko S.N., Carvajal M., Jensen P., Herregodts F., and Huet T.R. Chem. Phys. 290 (2003) 59
6. Wang D., Shi Q., and Zhu Q.-S. J. Chem. Phys. 112 (2000) 9624
7. Léonard C., Handy N.C., Carter S., and Bowman J.M. Spectrochim. Acta A 58 (2002) 825
8. Colwell S.M., Carter S., and Handy N.C. Mol. Phys. 101 (2003) 523
9. Yurchenko S.N., Bunker P.R., and Jensen P. J. Mol. Struct. 742 (2005) 43
10. Lammich L., Buhr H., Kreckel H., Krohn S., Lange M., Schwalm D., Wester R., Wolf A., Strasser D., Zajfman D., Vager Z., Abril I., Heredia-Avalos S., and Garcia-Molina R. Phys. Rev. A 69 (2004) 062904
11. F. Légaré, K. F. Lee, I. V. Litvinyuk, P. W. Dooley, S. S. Wesolowski, P. R. Bunker, P. Dombi, F. Krausz, A. D. Bandrauk, D. M. Villeneuve and P. Corkum, Phys. Rev. A, 2005, 71, 013415.
12. Jensen P., Odaka T.E., Kraemer W.P., Hirano T., and Bunker P.R. Spectrochim. Acta A 58 (2002) 763
13. S. N. Yurchenko, W. Thiel, S. Patchkovskii and P. Jensen, Contributed Lecture M3, 18th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, September 8-12, 2004.
14. S. N. Yurchenko, W. Thiel, S. Patchkovskii and P. Jensen, Phys. Chem. Chem. Phys. 2005, 7, 573.
15. Jensen P., Osmann G., and Kozin I.N. In: Papoušek D. (Ed). Vibration-Rotational Spectroscopy and Molecular Dynamics (1997), World Scientific, Singapore
16. Jensen P. Mol. Phys. 98 (2000) 1253
17. Kleiner I., Brown L.R., Tarrago G., Kou Q.-L., Picqué N., Guelachvili G., Dana V., and Mandin J.-Y. J. Mol. Spectrosc. 193 (1999) 46
18. Jensen P., and Špirko V. J. Mol. Spectrosc. 118 (1986) 208
19. Jensen P. J. Mol. Spectrosc. 132 (1988) 429
20. Penner S.S. Quantitative Molecular Spectroscopy and Gas Emissivities (1959), Addison-Wesley, Reading, MA
21. Woodgate G.K. Elementary Atomic Structure (1970), McGraw-Hill, Maidenhead
22. Zare R.N. Angular Momentum (1988), Wiley, New York
23. Purvis G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910
24. Urban M., Noga J., Cole S.J., and Bartlett R.J. J. Chem. Phys. 83 (1985) 4041
25. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
26. Dunning T.H. J. Chem. Phys. 90 (1989) 1007
27. Woon D.E., and Dunning T.H. J. Chem. Phys. 98 (1993) 1358
28. MOLPRO2000 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.
29. C. Hampel, K. Peterson and H.-J. Werner, Chem. Phys. Lett., 1992, 190, 1 and references therein. The program to compute the perturbative triples corrections has been developed by M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett., 1994, 227, 321.
30. He S.-G., Zheng J.-J., Hu S.-M., Lin H., Ding Y., Wang X.-H., and Zhu Q.-S. J. Chem. Phys. 114 (2001) 7018
31. Marquardt R., Quack M., Thanopulos I., and Luckhaus D. J. Chem. Phys. 119 (2003) 10724
32. Marshall M.D., lzgi K.C., and Muenter J.S. J. Chem. Phys. 107 (1997) 1037
33. Papoušek D., and Aliev M.R. Molecular Vibrational-Rotational Spectra (1982), Elsevier, Amsterdam
34. Papoušek D., Stone J.M.R., and Špirko V. J. Mol. Spectrosc. 48 (1973) 17
35. M. B. Monagan, K. O. Geddes, K. M. Heal, G. Labahn, S. M. Vorkoetter and J. McCarron, Maple 6 Programming Guide, Waterloo Maple, Toronto, 2000.
36. H. Lin, J. J. Zheng, S. N. Yurchenko, P. Jensen and W. Thiel, to be published.
37. E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen, LAPACK Users' Guide, http://www.netlib.org/lapack/, 3rd edn., 1999.
38. Nakanaga T., Kondo S., and Saëki S. J. Mol. Spectrosc. 112 (1985) 39
39. Beckwith P.H., Danagher D.J., and Reid J. J. Mol. Spectrosc. 121 (1987) 209
40. Takami M., Jones H., and Oka T. J. Chem. Phys. 70 (1979) 3557
41. Tanaka K., Ito H., and Tanaka T. J. Chem. Phys. 87 (1987) 1557
42. Ueda Y., and Iwahori J. J. Mol. Spectrosc. 116 (1986) 191
43. Cottaz C., Kleiner I., Tarrago G., Brown L.R., Margolis J.S., Poynter R.L., Pickett H.M., Fouchet T., Drossart P., and Lellouch E. J. Mol. Spectrosc. 203 (2000) 285
44. Benedict W.S., Plyler E.K., and Tidwell E.D. J. Chem. Phys. 29 (1958) 829
45. Pracna P., Špirko V., and Kraemer W.P. J. Mol. Spectrosc. 136 (1989) 317
46. Rajamäki T., Miani A., and Halonen L. J. Chem. Phys. 118 (2003) 10929
47. Pesonen J., Miani A., and Halonen L. J. Chem. Phys. 115 (2001) 1243
48. Léonard C., Carter S., and Handy N.C. Chem. Phys. Lett. 370 (2003) 360
49. Császár A.G., Allen W.D., and Schaefer III H.F. J. Chem. Phys. 108 (1998) 9751
50. Klopper W., Samson C.C.M., Tarczay G., and Császár A.G. J. Comput. Chem. 22 (2001) 1306
51. Urban S., Papoušek D., Devi V.M., Fridovich B., D'Cunha R., and Rao K.N. J. Mol. Spectrosc. 106 (1984) 38