Calculation of r(z) structures from r(s) structures

Journal of Molecular Structure

Volumn 413-414, Issue , 1997, Pages 395-404

  Ma, Buyong ^a   Allinger, Norman L ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

Anharmonic constant; Isotopic substitution; Molecular mechanics; Molecular structure; Rotation vibrational spectroscopy

Indexed keywords

EID: 0030782389     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(96)09640-8     Document Type: Article

References (12)

1. e, see B. Ma, J.-H., Lii, K.-S., Chen, N.L. Allinger, J. Am. Chem. Soc., in press.
2. e, see B. Ma, J.-H., Lii, K.-S., Chen, N.L. Allinger, J. Am. Chem. Soc., in press.
3. N.L. Allinger, K. Chen and J.-H. Lii, J. Comput. Chem., 17 (1996) 642, and subsequent papers.
4. N.L. Allinger, J. Am. Chem. Soc., 99 (1977) 8127.
5. J. Kraitchman, Am. J. Phys., 21 (1953) 17.
6. K. Kuchitsu and S.J. Cyvin, in S.J. Cyvin (Ed.). Molecular Structures and Vibrations, Elsevier, Amssterdam, 1972, p. 196. See also: J.H. Callomon, E. Hirota, T. lijima, K. Kuchitsu and W.J. Lafferty, Landolt-Brnstein-Numerical Data and Functional Relationships in Science and Technology, New Series, Vol. 15, Structure Data of Free Polyatomic Molecules, Springer-Verlag, Berlin/Heidelberg, 1987.
7. K. Kuchitsu and S.J. Cyvin, in S.J. Cyvin (Ed.). Molecular Structures and Vibrations, Elsevier, Amssterdam, 1972, p. 196. See also: J.H. Callomon, E. Hirota, T. lijima, K. Kuchitsu and W.J. Lafferty, Landolt-Brnstein-Numerical Data and Functional Relationships in Science and Technology, New Series, Vol. 15, Structure Data of Free Polyatomic Molecules, Springer-Verlag, Berlin/Heidelberg, 1987.
8. B. Ma, J.-H. Lii, H.F. Schaefer and N.L. Allinger, J. Phys. Chem., 100 (1996) 8763.
9. C.C. Costain, J. Chem. Phys., 29 (1958) 864.
10. J.E. Wollrab, Rotational Spectra and Molecular Structure, Academic Press, New York/London, 1967, p. 95. and references cited therein.
11. D.R. Herschbach and V.W. Laurie, J. Chem. Phys., 37 (1962) 1668.
12. All experimental values are cited from Structure Data of Polyatomic Molecules, K. Kuchitsu (Ed.), Springer-Verlag, Berlin/Heidelberg, 1992.