NS  Vol.2 No.3 , March 2010
A novel analytic potential function applied to neutral diatomic molecules and charged lons
ABSTRACT
In this paper, a new method on constructing analytical potential energy functions is pre-sented, and from this a analytical potential en-ergy function applied to both neutral diatomic molecules and charged diatomic molecular ions is obtained. This potential energy function in-cludes three dimensionless undetermined pa-rameters which can be determined uniquely by solving linear equations with the experimental spectroscopic parameters of molecules. The solutions of the dimensionless undetermined parameters are real numbers rather than com-plex numbers, this ensures that the analytical potential energy function has extensive uni-versality. Finally, the potential energy function is examined with four kinds of diatomic molecules or ions—homonuclear neutral diatomic mole-cule , and , homonuclear charged diatomic molecular ion , and , heter-nuclear neutral diatomic Molecule , and , heternuclear ch- arged diatomic Molecular ion , and ,as a conseque- nce, good results are obtained.

Cite this paper
Yu, C. , zhu, C. , Zhang, C. , Song, L. and Wang, Q. (2010) A novel analytic potential function applied to neutral diatomic molecules and charged lons. Natural Science, 2, 184-189. doi: 10.4236/ns.2010.23028.
References
[1]   Yiannopoulou, A., Jeung, G.-H., Su, J.P., et al. (1999) Potential-energy curves for highly excited electronic states in diatomic molecules related to the atomic orbital undulations [J]. Physical Review A, 59(2), 1178-1186.

[2]   Liu, G.Y., Sun, W.G. and Feng, H. (2004) Studies on the analytical potential energy function of diatomic molecu-lar Ion XY+ using variational method [J]. Science in China (Series G), 47(2), 154-164.

[3]   Maniero, M. and Acioli, P.H. Full configuration interac-tion pseudopotential determination of the ground-state potential energy curves of Li2 and LiH [J]. International Journal of Quantum Chemistry, 103(5), 711-717.

[4]   Xie, R.H. and Gong, J.B. (2005) A Simple Three- pa-rameter model potential for diatomic systems: From weakly and strong to metastable molecular ions [J]. Physical Review Letters, 95, 263202.

[5]   Yu, C.f., Yan, K. and Liu, D.Z. (2006) A universal ana-lytic potential-energy function based on a phase factor [J]. Acta Metallurgica Sinca (English Letters), 19(6), 455-468.

[6]   Esteves, C.S., de Oliveira, H.C.B., Ribeiro, L., et al. (2006) Modeling diatomic potential energy curves through the generalized exponential function [J]. Chemical Phys-ics Letters, 427(1), 10-13.

[7]   Morse, P.M. (1929) Diatomic molecules according to the wave mechanics. Ⅱ. Vibrational levels [J]. Physical Re-view Letters, 34: 57-64.

[8]   Rydberg, R. (1931) Graphische Darstellung einiger Ban-denspe-ktroskopischer Ergebnisse [J]. Z Physics, 73: 376-385.

[9]   Murrel, J.N. and Sorbie, K.S. (1974) New analytic from for the potential energy curves of stable diatomic state [J]. Journal of the Chemical Society, Faraday Trans, II, 70, 1552-1557.

[10]   Huxley, P. and Murrel, J.N. (1983) Ground-state diatomic potential [J]. Journal of the Chemical Society, Faraday Trans Ⅱ, 79, 323-328.

[11]   Sun, W.G. and Feng, H. (1999) An energy-consistent method for potential energy curves of diatomic mole-cules [J]. Journal of Physics B: Atomic, Molecular and Optical Physics, 32(21), 5109-5121.

[12]   Zhu, Z.H. and Yu, H.G. (1997) Molecular structure and molecular potential energy function [M]. Science Press, Beijing, 38-123.

[13]   Geng, Z.D., Fan, X.W. and Zhang, Y.S. (2006) Structure and potential energy function of the ground state of XY (H, Li, Na).[J] Acta Physica Sinica, 55(05), 2175-2179.

[14]   Herzberg, G. (1983) Molecular spectra and molecular structure (i. spectra of diatomic molecules) [M]. Science Press, Beijing, 397-454

[15]   Yu, B.H., Shi, D.H., Sun, J.F., Zhu, Z.L., Liu, Y.F. and Yang, X.D. (2007) Ab initio Calculation on Accurate Analytic Potential Energy Functions and Harmonic Fre-quencies of and States of Dimer 7Li2 [J]. Chinese Physics, 16(8), 2371-2377.

[16]   Haberland, H., Issendorff, B.V., Frochtenicht, R., et al. (1995) Absorption Spectroscopy and Photodissociation Dynamics of Small Helium Cluster Ions [J] Journal of Chemical Physics, 102(22), 8773-8779.

[17]   Sarvpreet, K. and Mahajan, C.G. (1999) Wei hua’s four-parameter potential comments and computation of molecular constants_ and [J]. Pramana jour-nal of physics, 52(4), 409-420.

[18]   Gao, T., Wang, H.Y., Yi, Y.-G., Tan, M.-L., Zhu, Z.-H., Sun, Y., Wang, X.-L. and Fu, Y.-B. (1999) Ab intio cal-culation of the potential energy function and thermody-namic functions for ground state of PuO [J]. Acta. Physica Sinica, 48(12), 2222-2227.

[19]   [19] Tzeli, D. and Mavridis, A. (2001) Continuing our study on the electronic structure of the carbides BC and AlC [J]. Journal of Physical Chemistry, A105, 1175-1184.

 
 
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