Ab initio determination of the roto-torsional energy levels of hydrogen peroxide

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 56, Issue 8, 2000, Pages 1457-1468

  Senent, M L ^a   Fernandez Herrera S ^b   Smeyers, Y G ^a  

^a INSTITUTO DE ESTRUCTURA DE LA MATERIA   (Spain)

^b UNIVERSITY OF BURGOS   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN PEROXIDE;

ARTICLE; CHEMISTRY; ENERGY TRANSFER; MATHEMATICAL COMPUTING; TORQUE;

ENERGY TRANSFER; HYDROGEN PEROXIDE; MATHEMATICAL COMPUTING; TORQUE;

FUNCTIONS; GROUND STATE; HYDROGEN PEROXIDE; INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS;

CENTRIFUGAL DISTORTION CONSTANTS; ROTO-TORSIONAL ENERGY LEVELS;

MOLECULAR SPECTROSCOPY;

EID: 0033623987     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(99)00267-X     Document Type: Article

References (31)

1. Helminger P., Bowman W.C., de Lucia F.C. J. Mol. Spectrosc. 85:1981;120.
2. Helminger P., Bowman W.C., de Lucia F.C. J. Mol. Spectrosc. 87:1981;571.
3. Hillman J.J. J. Mol. Spectrosc. 95:1982;236.
4. Masset F., Lechuga-Fossat L., Flaud J.M., Camy-Peyret C., Johns J.W.C., Carli B., Carlotti M., Fusina L., Trombetti A. J. Phys. Fr. 49:1988;1901.
5. Olson W.B., Hunt R.H., Young B.W., Maki A.G., Brault J.W. J. Mol. Spectrosc. 127:1988;12.
6. Flaud J.M., Camy-Peyret C., Johns J.W.C., Carli B. J. Chem. Phys. 91:1989;1504.
7. Camy-Peyret C., Flaud J.M., Johns J.W.J., Nöel M. J. Mol. Spectrosc. 155:1992;84.
8. Cook W.B., Hunt R.H., Shelton W.N., Flaherty F.A. J. Mol. Spectrosc. 71:1995;91.
9. Koput J. J. Mol. Spectrosc. 115:1986;438.
10. Perrin A., Valentin A., Flaud J.M., Camy-Peyret C., Schriver L., Schriver A., Aracus Ph. J. Mol. Spectrosc. 171:1995;358.
11. Hougen J.T. Can. J. Phys. 62:1984;1392.
12. Carpenter J.E., Weinhold F. J. Phys. Chem. 92:1988;4295.
13. Carpenter J.E., Weinhold F. J. Phys. Chem. 92:1988;4306.
14. Willets A., Gaw J.F., Handy N.H., Carter S. J. Mol. Spectros. 135:1989;370.
15. Harding L.B. J. Phys. Chem. 93:1989;8004.
16. Harding L.B. J. Phys. Chem. 95:1991;8653.
17. Chung-Phillips A., Jebber K.A. J. Chem. Phys. 102:1995;7080.
18. Koput J. Chem. Phys. Lett. 236:1995;516.
19. Fernández-Herrera S., Senent M.L. J. Mol. Struct. 470:1998;313.
20. Senent M.L. J. Mol. Spectrosc. 191:1998;265.
21. Koput J., Carter S., Handy N.C. J. Phys. Chem. 102:1998;6325.
22. Smeyers Y.G. Introduction to group theory for non rigid molecules. Lowden P.O. Advances in Quantum Chemistry. 24:1992;1-77 Academic Press, New York.
23. 3v rotation plus bending, wagging or torsion mode. Smeyers Y.G. Structure and Dynamics of Non-rigid Molecular Systems. 1994;Kluwer, Dordrecht.
24. Harthcock M.A., Laane J. J. Phys. Chem. 89:1985;4231.
25. Podolsky B. Phys. Rev. 32:1928;812.
26. Woon D.E., Dunning T.H. Jr J. Chem. Phys. 98:1993;1358.
27. Kendal R.A., Dunning T.H. Jr, Harrison R.J. J. Chem. Phys. 96:1992;6796.
28. Dunning T.H. Jr J. Chem. Phys. 90:1989;1007.
29. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., Robb M.A., Cheeseman J.R., Keith T.A., Petersson G.A., Mongomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Cioslowsky J., Stefanov B.B., Nanayakkara A., Challacombe M., Peng C.Y., Ayala P.Y., Chem W., Wong M.W., Andres J.L., Repogle E.S., Gomberts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Baker J., Stewart J.J.P., Head-Gordon M., Gonzalez C., Pople J.A. Gaussian 94 (Revision A.1). 1995;Gaussian, Pittsburgh PA.
30. Senent M.L. Chem. Phys. Lett. 296:1998;299.
31. Senent M.L., Smeyers Y.G. Prog. Theor. Chem. 1:2000;401.