Centrifugal distortion analysis of the rotational spectrum of aziridine: Comparison of different Hamiltonians

Journal of Molecular Spectroscopy

Volumn 264, Issue 2, 2010, Pages 94-99

  Motiyenko, R A ^a   Marguls, L ^a   Alekseev, E A ^a,c   Guillemin, J C ^b   Demaison, J ^a  

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

^b UNIV RENNES   (France)

^c INSTITUTE OF RADIO ASTRONOMY   (Ukraine)

Author keywords

Ab initio; Aziridine; Centrifugal distortion; Reduction; Representation; Rotational Hamiltonian

Indexed keywords

AB INITIO; AZIRIDINE; CENTRIFUGAL DISTORTION; REPRESENTATION; ROTATIONAL HAMILTONIAN;

CENTRIFUGATION;

HAMILTONIANS;

EID: 78650006079     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2010.09.007     Document Type: Article

References (30)

1. S. Thorwirth, H.S.P. Müller, and G. Winnewisser J. Mol. Spectrosc. 199 2000 116 123
2. S. Thorwirth, R. Gendriesch, H.S.P. Müller, F. Lewen, and G. Winnewisser J. Mol. Spectrosc. 201 2000 323 325
3. J.K.G. Watson J.R. Durig, Vibrational Spectra and Structure vol. 6 1977 Elsevier Amsterdam 1 89
4. L. Marguls, R.A. Motiyenko, E.A. Alekseev, and J. Demaison J. Mol. Spectrosc. 260 2010 23 29
5. H.H. Nielsen Rev. Mod. Phys. 23 1951 90 136
6. J.K.G. Watson J. Chem. Phys. 46 1967 1935 1949
7. J.K.G. Watson J. Chem. Phys. 48 1968 4517 4524
8. K. Sarka, D. Papousek, J. Demaison, H. Mäder, and H. Harder D. Papousek, Vibration-Rotational Spectroscopy and Molecular Dynamics 1997 World Scientific Singapore 116 238
9. D.A. Belsley Conditioning Diagnostics 1991 Wiley New York
10. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133 1138
11. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
12. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
13. M.W. Wong Chem. Phys. Lett. 256 1996 391 399
14. C.W. Bauschlicher, A. Ricca, H. Partridge, and S.R. Langhoff D.P. Chong, Recent Advances in Density Functional Methods 1997 World Scientific Singapore 165 227
15. 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., 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. GAUSSIAN03, Revision B.04, Gaussian Inc., Pittsburgh, PA, 2003
16. A. Perrin, private communication.
17. G.D. Purvis III, and R.J. Bartlett J. Chem. Phys. 76 1982 1910 1918
18. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479 483
19. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007 1023
20. A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning Jr. J. Chem. Phys. 110 1999 7667 7676
21. CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O'Neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jörgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. 2010. For the current version, see http://www.cfour.de.
22. C. Møller, and M.S. Plesset Phys. Rev. 46 1934 618 622
23. V.P. Wystrach, and F.C. Schaefer J. Am. Chem. Soc. 78 1956 1253 1263
24. P.J. Rousseeuw, and A.M. Leroy Robust Regression and Outlier Detection 1987 Wiley New York
25. J. Demaison, J. Cosléou, R. Bocquet, and A.G. Lesarri J. Mol. Spectrosc. 167 1994 400 418
26. L.C. Hamilton Regression with Graphics 1992 Duxbury Press Belmont, CA
27. J.K.G. Watson J. Mol. Spectrosc. 219 2003 326 328
28. K. Sarka, J. Demaison, L. Marguls, I. Merke, N. Heineking, H. Bürger, and H. Ruland J. Mol. Spectrosc. 200 2000 55 64
29. L. Marguls, A. Perrin, J. Demaison, I. Merke, H. Willner, M. Rotger, and V. Boudon J. Mol. Spectrosc. 256 2009 232 237
30. L.S. Bartell, D.J. Romanesko, and T. Wong G.A. Sim, L.E. Sutton, Chemical Society Specialist Periodical Report No. 20: Molecular Structure by Diffraction Methods vol. 3 1975 The Chemical Society London 72 79