Abstract
Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM protocol for analytical potential energy curves of stable diatomic electronic states is proposed as functions of the internuclear distance. Applications of the AM-ECM to the 6 hydride electronic states of HF-X 1 Σ +, DF-X 1 Σ +, D35Cl-X 1 Σ +, 6LiH-X 1 Σ +, 7LiH-X 1 Σ +, and 7LiD-X 1 Σ + show that the AM-ECM potentials are in excellent agreement with the experimental RKR data and the full AM-RKR data, and that the AM-ECM can obtain reliable analytical potential energies in the molecular asymptotic and dissociation region for these molecular electronic states.
Similar content being viewed by others
References
E. Miliordos, A. Mavridis J. Phys. Chem. A 114, 8536 (2010).
K.T. Tang, J.P. Toennies, W. Meyer, J. Chem. Phys. 95, 1144 (1991).
M.A. Morrison, W.G. Sun, Computational Methods for Electron-Molecule Collisions, edited by W. Huo, F. Gianturco (Plenum, New York, 1995), p. 131.
T. Tietz, Can. J. Phys. 49, 1315 (1971).
P. Huxley, J.N. Murrell, J. Chem. Soc. Faraday Trans. II 79, 323 (1983).
M.L. Sage, Chem. Phys. 87, 431 (1984).
W. Hua, J. Phys. B: At. Mol. Opt. Phys. 23, 2521 (1990).
F.M. Rafi, Phys. Lett. A 205, 383 (1995).
D.O.N. Gardner, L.V. Szentpaly, J. Phys. Chem. A 103, 9313 (1999).
S. Noorizadeh, G.R. Pourshams, J. Mol. Struct. 678, 207 (2004).
R. Xie, J. Gong, Phys. Rev. Lett. 95, 263202 (2005).
P.G. Hajigeorgiou, J. Mol. Spectrosc. 263, 101 (2010).
A.J.C. Varandas, Adv. Chem. Phys. 74, 255 (1988).
A.J.C. Varandas, Mol. Phys. 53, 1303 (1984).
A.J.C. Varandas, J. Dias da Silva, J. Chem. Soc. Faraday Trans. 288, 941 (1992).
A.J.C. Varandas, S.P.J. Rodrigues, V.M.O. Batista, Chem. Phys. Lett. 424, 425 (2006).
S. Kristýan, G.I. Csonka, Chem. Phys. Lett. 307, 469 (1999).
J. San Fabián, J. Casanueva, E. San Fabián, J. Guilleme, J. Chem. Phys. 122, 4143 (2000).
V. Spirko, J. Mol. Spectrosc. 235, 268 (2006).
M.W. Schmidt, J. Ivanic, K. Ruedenberg, J. Phys. Chem. A 114, 8687 (2010).
G.J. Hoffman, Chem. Phys. 361, 68 (2009).
H.J. Kulik, N. Marzari, J. Chem. Phys. 133, 114103 (2010).
W.G. Sun, Mol. Phys. 92, 105 (1997).
W.G. Sun, H. Feng, J. Phys. B: At. Mol. Opt. Phys. 32, 5109 (1999).
A.T. Royappa, V. Suri, J.R. McDonough, J. Mol. Struct. 787, 209 (2006).
W.G. Sun, S.L. Hou, H. Feng, W.Y. Ren, J. Mol. Spectrosc. 215, 93 (2002).
K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
J.A. Coxon, P.G. Hajigeorgiou, J. Mol. Spectrosc. 142, 254 (1990).
W.C. Stwalley, W.T. Zemke, J. Phys. Chem. Ref. Data 22, 87 (1993).
L. Li, A.M. Lyyra, W.T. Luh, W.C. Stwalley, J. Chem. Phys. 93, 8452 (1990).
D. Shi, J. Zhang, J. Sun, H. Liu, Y. Liu, Z. Zhu, Int. J. Quantum Chem. 110, 1481 (2010).
I. Cooper, A.S. Dickinson, J. Chem. Phys. 131, 204303 (2009).
W.G. Sun, Q.C. Fan, W.Y. Ren, Sci. China Ser. G. Phys. Mech. Astron. 50, 611 (2007).
Q.C. Fan, W.G. Sun, H. Feng, Spectrochim. Acta Part A 74, 911 (2009).
Author information
Authors and Affiliations
Corresponding authors
Rights and permissions
About this article
Cite this article
Fan, Q., Sun, W., Feng, H. et al. Analytical potential curves of some hydride molecules using algebraic and energy-consistent method. Eur. Phys. J. D 68, 5 (2014). https://doi.org/10.1140/epjd/e2013-40437-2
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2013-40437-2