THREE LOWEST 3IIg AND THREE LOWEST 3IIu STATES OF THE HYDROGEN MOLECULE
Kołos Włodzimierz 1, Rychlewski Jacek 2
1 Max Planck Institute for Astrophysics, 85470 Garching, Germany and
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warszawa, Poland
2 Quantum Chemistry Group, Department of Chemistry A. Mickiewicz University,
Grunwaldzka 6,60-780 Poznań, Poland and
Institute of Bioorganic Chemistry, Polish Academy of Sciences
Noskowskiego 12/14, 61-704 Poznań, Poland
DOI: 10.12921/cmst.1999.05.01.39-52
OAI: oai:lib.psnc.pl:499
Abstract:
Calculations of the Born-Oppenheimer (BO) potential energy curves and adiabatic corrections for three lowest 3IIg and three lowest 3IIu, states of the hydrogen molecule have been performed using explicitly correlated wavefunctions in elliptic coordinates. The accuracy of the results obtained has been discussed. The adiabatic corrections as functions of R possess complex structure with one or more maxima illustrating changes in the character of the wavefunctions. It is shown that for the k state the adiabatic curve has huge maximum of the order of 50 000 cm- 1 .
References:
[1] W. Kołos and J. Rychlewski, J. Mol. Spectrosc. 66, 428 (1977).
[2] J. Rychlewski, Theor. Chim. Acta 83, 249 (1992).
[3] S. R. Keiding and N. Bjerre, J. Chem. Phys. 87, 3321 (1987).
[4] W. Koot, W. J. van der Zande, J. Los, S. R. Keiding, N. Bjerre, Phys. Rev. A39, 590 (1989).
[5] G. Staszewska and L. Wolniewicz, J. Mol. Spectrosc, (1999) in press.
[6] L. Wolniewicz and K. Dressier, J. Chem. Phys. 100, 444 (1994).
[7] J. Rychlewski, Phys. Rev. Letters 63,1223 (1989).
[8] W. Kołos and J. Rychlewski, J. Mol. Spectrosc. 143, 212 (1990).
[9] J. Rychlewski, Phys. Rev. A45, 5270 (1992).
[10] W. Kołos and J. Rychlewski, J. Mol. Spectrosc. 177,146 (1996).
[11] W. Kołos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[12] W. Kłos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
Calculations of the Born-Oppenheimer (BO) potential energy curves and adiabatic corrections for three lowest 3IIg and three lowest 3IIu, states of the hydrogen molecule have been performed using explicitly correlated wavefunctions in elliptic coordinates. The accuracy of the results obtained has been discussed. The adiabatic corrections as functions of R possess complex structure with one or more maxima illustrating changes in the character of the wavefunctions. It is shown that for the k state the adiabatic curve has huge maximum of the order of 50 000 cm- 1 .
[1] W. Kołos and J. Rychlewski, J. Mol. Spectrosc. 66, 428 (1977).
[2] J. Rychlewski, Theor. Chim. Acta 83, 249 (1992).
[3] S. R. Keiding and N. Bjerre, J. Chem. Phys. 87, 3321 (1987).
[4] W. Koot, W. J. van der Zande, J. Los, S. R. Keiding, N. Bjerre, Phys. Rev. A39, 590 (1989).
[5] G. Staszewska and L. Wolniewicz, J. Mol. Spectrosc, (1999) in press.
[6] L. Wolniewicz and K. Dressier, J. Chem. Phys. 100, 444 (1994).
[7] J. Rychlewski, Phys. Rev. Letters 63,1223 (1989).
[8] W. Kołos and J. Rychlewski, J. Mol. Spectrosc. 143, 212 (1990).
[9] J. Rychlewski, Phys. Rev. A45, 5270 (1992).
[10] W. Kołos and J. Rychlewski, J. Mol. Spectrosc. 177,146 (1996).
[11] W. Kołos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[12] W. Kłos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
