Determination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program

Subject Areas : Journal of the Iranian Chemical Research

Saleh Bagheri ¹

1 - Department of Physical & Theoretical Chemistry, Faculty of Chemistry, Islamic Azad University, Tehran North Branch, Tehran 19936-53171, Iran

Received: 2009-01-09 Accepted : 2009-05-29 Published : 2009-06-20

Keywords: Spectroscopic constants, Potential energy functions, Heteronuclear diatomic molecules,

Abstract :

In order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B , and eα of the IF molecule from vibrational and vibrationrotationlevels obtained from solution of the nuclear Schrödinger equation. Finally, bycomparison of obtained values with the experimental ones, their accuracy rate is determined aswell as their deviation percentages from experimental values.

References:

[1] E.U. Condon, Science 83 (1936) 105.
[2] I.N. Levine, Quantum Chemistry, 5th ed., Prentice Hall, 2000.
[3] E.C. Kemble, Rev. Mod. Phys. 1 (1929) 157.
[4] C. Deng, R. Zhang, D. Feng, Int. J. Quant. Chem. 45 (1993) 385.
[5] W.H. Shaffer, H.H. Nielsen, Phys. Rev. 56 (1939) 188.
S. Bagheri / J. Iran. Chem. Res. 2 (2009) 95-109
109
[6] M. Born, J.R. Oppenheimer, Ann. Phys. 84 (1927) 457.
[7] N. Zettili, Quantum Mechanics, Wiley, England, 2001.
[8] J.P. Lowe, K.A. Peterson, Quantum Chemistry, 3th ed, Elsevier Academic Press, San Diego, 2006.
[9] S. Ivanov, Theoretical and Quantum Mechanics, Springer, Netherland, 2006.
[10] C.L. Yang, Z.H. Zhu, R. Wang, X.Y. Lin, J. Mol. Struct. (Theochem) 548 (2001) 47.
[11] A.A. Al-Saadi, N. Meinander, J. Laane, J. Mol. Spect. 242 (2007) 17.
[12] F. Gao, C.L. Yang, T.Q. Ren, J. Mol. Struct. (Theochem) 758 (2006) 81.
[13] A.A. Zavitsas, J. Mol. Spect. 221 (2003) 67.
[14] V. Špirko, R. Polák, J. Mol. Spect. 248 (2008) 77.
[15] R. Wang, Z.H. Zhu, C.L. Yang, J. Mol. Struct. (Theochem) 571 (2001) 133.
[16] S. Noorizadeh, G.R. Pourshams, J. Mol. Struct. (Theochem) 678 (2004) 207.
[17] A.A. Zavitsas, J. Mol. Spect. 236 (2006) 168.
[18] A.T. Royappa, V. Suri, J.R. McDonongh, J. Mol. Struct. 787 (2006) 209.
[19] P.M. Morse, Phys. Rev. 34 (1929) 57.
[20] R.Z. Rydberg, Fur Physik. 73 (1931) 376.
[21] Y.P. Varshni, Rev. Mod. Phys. 29 (1957) 664.
[22] G. Poschl, E. Teller, Z. Physik. 83 (1933) 143.
[23] H.M. Hulburt, J.O. Hirschfelder, J. Chem. Phys. 9 (1941) 611.
[24] A.A. Frost, B. Musulin, J. Chem. Phys. 22 (1954) 1017.
[25] J.W. Linnet, Trans. Faraday Soc. 36 (1940) 1123; 38 (1942) 1.
[26] E.R. Lippincott, J. Chem. Phys. 21 (1953) 2070.
[27] N. Rosen, P.M. Morse, Phys. Rev. 42 (1932) 210.
[28] Y.P. Varshni, Chem. Phys. 342 (2007) 297.
[29] G. Herzberg, Spectra of Diatomic Molecules, 2th ed., Van Nostrand Reinhold Company, Netherland,
1950.
[30] J.M. Hollas, Modern Spectroscopy, 4th ed., Wiley, England, 2004.
[31] G. Aruldhas, Molecular Structure and Spectroscopy, Prentice Hall, India, 2004.
[32] J.M. Brown; A. Carrington, Rotational Spectroscopy of Diatomic Molecules, Cambridge University
Press, UK, 2003.