Back
 JPEE  Vol.2 No.9 , September 2014
Impact of Vibration Models on Heat Capacities of HF Molecular System
Abstract: Based on the analysis of completeness and finiteness of HF molecular vibrational levels, HF systemic vibrational heat capacity is studied with quantum statistical and full set of vibrational energy level determined AM (algebraic method). The results show that correct vibrational description and vibrational energy level set of HF system are key factors in calculating heat capacity, HF heat capacity data determined by AM energy spectra {Eυ} are much superior to the ones of harmonic oscillator model, AM results are agreement with experiment data.
Cite this paper: Liu, G. , Wu, Y. and Liao, B. (2014) Impact of Vibration Models on Heat Capacities of HF Molecular System. Journal of Power and Energy Engineering, 2, 1-7. doi: 10.4236/jpee.2014.29001.
References

[1]   Ambaye, H. and Manson, J.R. (2006) Calaulations of Accommodation Coefficients for Diatomic Molecular Gases. Physical Review E, 73, 031202.

[2]   Tandon, P. and Uttam, K.N. (2009) Thermodyamic Properties of Platinum Diatomics. Platinum Metals Review, 53, 123-134. http://dx.doi.org/10.1595/147106709X463688

[3]   Pathria, R.K. (1977) Statistical Mechanics. 2nd Edition, Pergamon Press, London, 100-107.

[4]   Morse, P.M. (1929) Diatomic Molecules According to Wave Mechanics.Ⅱ. Vibrational Levels. Physical Review, 34, 57-60.

[5]   Murrell, J.N. and Sorbie, K.S. (1974) New Analytic Form for the Potential Energy Curves of Stable Diatomic States. Journal of the Chemical Society, Faraday Transactions 2, 70, 1552-1557.

[6]   Sun, W.G. (1997) The Energy—Consistent Method for the Potential Energy Curves and the Vibrational Eigenfunction of Stable Diatomic States. Molecular Physics, 92, 105-109. http://dx.doi.org/10.1080/00268979709482078

[7]   Sun, W.G. and Feng, H. (1999) An Energy Consistent Method for Potential Energy Curves of Diatomic Molecules. Journal of Physics B, 32, 109-5113.

[8]   Dunham, J.L. (1932) The Energy Levels of a Rotating Vibrator. Physical Review, 41, 721-731. http://dx.doi.org/10.1103/PhysRev.41.721

[9]   Herzberg, G. (1953) Molecular Spectra and Molecular Structure (I), Spectra of Diatomic Molecules. Van Nostrand, New York, 92.

[10]   Bytautas, L., Matsunaga, N., Scuseria, G.E. and Ruedenberg, K. (2012) Accurate Potential Energy Curve for B2Ab Initio Elucidation of Experimentally Elusive Ground State Rotation—Vibration Spectrum. The Journal of Physical Chemistry A, 116, 1717-1729. http://dx.doi.org/10.1021/jp210473e

[11]   Redberg, R. (1931) The Ro-Vibrational Energy Levels of Diatomic Olecules. Zeitschrift für Physik, 73, 376-385.

[12]   Klein, O. (1932) Zur berechnung von Potential kurven für zweiatominge mo-lecule. Zeitschrift für Physik, 76, 226-334. http://dx.doi.org/10.1007/BF01341814

[13]   Rees, A.L.G. (1947) The Calculation of Potential-Energy Curves from Band-Spectroscopoc Data. Proceedings of the Physical Society, 59, 998-1010. http://dx.doi.org/10.1088/0959-5309/59/6/310

[14]   Sun, W.G., Hou, S., Feng, H. and Ren, W.Y. (2002) Studies on the Vibrotional and Ro-Vibratioal Energies and Vibrational Force Constants of Diatomic Molecular States Using Algebraic and Variational Methods. Journal of Molecular Spectroscopy, 215, 93-105. http://dx.doi.org/10.1006/jmsp.2002.8619

[15]   Coxon, J.A. and Hajigeorgiou, P.G. (1990) Isotopic Dpendence of Born Oppenheimer Breakdown Effects in Diatomic Hydrides: B1Σ+ and X1Σ+ States of HF and DF. Journal of Molecular Spectroscopy, 142, 254-278. http://dx.doi.org/10.1016/0022-2852(90)90182-P

[16]   Meyer, W. and Rosmus, P. (1975) PNO-CI and CEPA Studies of Electron Correlation Effect.Ⅲ. Spectroscopic Constants and Dipole Moment Functions for the Ground States of the First-Row and Second-Row Diatomic Hydrides. The Journal of Chemical Physics, 63, 2356-2375.

[17]   Liu, Y.D., Sun, W.G. and Zhang, J.P. (2008) Studies on the Full Vibrational Energy Spectra and Potential Energy Curves for Ground State of Fluorine Hydrogen HF and Its Cation HF+. Journal of Sichuan University (Natural science Edition), 45, 864-868 (Chinese)

[18]   Chase Jr., M.W. (1998) NIST-JANAF Themochemical Tables. 4th Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1-1951.

 
 
Top