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http://dx.doi.org/10.5012/bkcs.2013.34.6.1771

Calculation of Potential Energy Curves of Excited States of Molecular Hydrogen by Multi-Reference Configuration-interaction Method  

Lee, Chun-Woo (Department of Chemistry, Ajou University)
Gim, Yeongrok (Department of Chemistry, Ajou University)
Choi, Tae Hoon (Department of Chemical Engineering Education, Chungnam National University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.6, 2013 , pp. 1771-1778 More about this Journal
Abstract
For the excited states of a hydrogen molecule up to n = 3 active spaces, potential energy curves (PECs) are obtained for values of the internuclear distance R in the interval [0.5, 10] a.u. within an accuracy of $1{\times}10^{-4}$ a.u. (Hartree) compared to the accurate PECs of Kolos, Wolniewicz, and their collaborators by using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. It is found that the accuracy of the PECs can be further improved beyond $1{\times}10^{-4}$ a.u. for that R interval by including the Rydberg basis functions with angular momentum quantum numbers higher than l = 4.
Keywords
Potential energy curves; Excited Rydberg states; Multi-reference CI;
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1 Andersson, K.; Malmqvist, P. A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.   DOI
2 Mulliken, R. S. Acc. Chem. Res. 1976, 9, 7.   DOI
3 Atabek, O.; Dill, D.; Jungen, C. Phys. Rev. Lett. 1974, 33, 123.   DOI
4 Mulliken, R. S. J. Am. Chem. Soc. 1964, 86, 3183.   DOI
5 Mulliken, R. S. J. Am. Chem. Soc. 1966, 88, 1849.   DOI
6 Lee, C. W. Bull. Korean Chem. Soc. 2012, 33, 2657.   DOI   ScienceOn
7 Lefebvre-Brion, H.; Field, R. W. The Spectra and Dynamics of Diatomic Molecules; Rev. and enlarged ed.; Elsevier Academic Press: Amsterdam, Boston, 2004.
8 Kolos, W.; Wolniewicz, L. J. Chem. Phys. 1965, 43, 2429.   DOI
9 Kolos, W.; X Wolniewicz, L. J. Chem. Phys. 1966, 45, 509.   DOI
10 Kolos, W.; Wolniewicz, L. J. Chem. Phys. 1968, 48, 3672.   DOI
11 Kolos, W.; Wolniewicz, L. J. Chem. Phys. 1969, 50, 3228.   DOI
12 Kolos, W.; Rychlewski, J. J. Mol. Spectrosc. 1976, 62, 109.   DOI   ScienceOn
13 Kolos, W. J. Mol. Spectrosc. 1976, 62, 429.   DOI   ScienceOn
14 Kolos, W.; Rychlewski, J. J. Mol. Spectrosc. 1977, 66, 428.   DOI   ScienceOn
15 Wolniewicz, L.; Dressler, K. J. Chem. Phys. 1988, 88, 3861.   DOI
16 Staszewska, G.; Wolniewicz, L. J. Mol. Spectrosc. 2002, 212, 208.   DOI   ScienceOn
17 Wolniewicz, L.; Staszewska, G. J. Mol. Spectrosc. 2003, 220, 45.   DOI   ScienceOn
18 Roos, B. Chem. Phys. Lett. 1972, 15, 153.   DOI   ScienceOn
19 Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.   DOI
20 Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.   DOI   ScienceOn
21 Werner, H.-J.; Meyer, W. J. Chem. Phys. 1981, 74, 5794.   DOI
22 Hazi, A. U.; Rice, S. A. J. Chem. Phys. 1967, 47, 1125.   DOI
23 Lefebvre-Brion, H.; Moser, C. M. J. Chem. Phys. 1965, 43, 1394.   DOI
24 Hochlaf, M.; Ndome, H.; Hammoutene, D.; Vervloet, M. J. Phys. B 2010, 43, 245101.   DOI   ScienceOn
25 Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053.   DOI
26 Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.   DOI
27 Andersson, K.; Malmqvist, P. A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.   DOI
28 Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029.   DOI   ScienceOn
29 Knowles, P.; Werner, H.-J. Theoret. Chim. Acta 1992, 84, 95.   DOI
30 Werner, H.-J. Adv. Chem. Phys. 1987, 69, 1.   DOI
31 Dunning Jr., T. H.; Hay, P. J. In Methods of Electronic Structure Theory; Schaefer III, H. F., Ed.; Plenum Press: New York, 1977; Vol. 2, p 1.
32 Roos, B. O.; Andersson, K.; Fulscher, M. P.; Malmqvist, P. A.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. In Adv. Chem. Phys.; John Wiley & Sons, Inc.: 1996; p 219.
33 Kaufmann, K.; Baumeister, W.; Jungen, M. J. Phys. B 1989, 22, 2223.   DOI   ScienceOn
34 MOLPRO, version 2012.1, a package of ab initio programs, Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schutz, M.; others; see http://www.molpro.net.
35 Werner, H.-J.; Meyer, W. J. Chem. Phys. 1980, 73, 2342.   DOI
36 Werner, H.-J.; Reinsch, E.-A. J. Chem. Phys. 1982, 76, 3144.   DOI