On feasibility of "spectroscopic" calculations of XH bond dissociation energies for polyatomic molecules from fundamental vibration frequencies using the anharmonic molecular model

Journal of Structural Chemistry

Volumn 44, Issue 6, 2003, Pages 951-960

  Gribov, L A ^a   Novakov, I A ^b   Pavlyuchko, A I ^b   Orlinson, B S ^b  

^a RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

^b VOLGOGRAD STATE TECHNICAL UNIVERSITY   (Russian Federation)

Author keywords

anharmonic calculation; bond dissociation energy; Morse harmonic basis; potential function; variational technique

Indexed keywords

AB INITIO CALCULATION; ARTICLE; CALCULATION; DIPOLE; DISSOCIATION CONSTANT; EXPERIMENT; FEASIBILITY STUDY; INFRARED RADIATION; MATHEMATICAL ANALYSIS; MOLECULAR MODEL; SPECTROSCOPY; VIBRATION;

EID: 10344228829     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JORY.0000034800.91677.47     Document Type: Article

References (15)

1. A. I. Pavlyuchko, Opt. Spektrosk., 67, 286-291 (1989).
2. A. I. Pavlyuchko, Zh. Prikl. Spektrosk., 56, 474-481 (1992).
3. L. A. Gribov and A. I. Pavlyuchko, Variational Methods of Solving the Anharmonic Problems in the Theory of Vibrational Spectra of Molecules [in Russian], Nauka, Moscow (1998).
4. M. A. El'yashevich, Atomic and Molecular Spectroscopy [in Russian], GIFML, Moscow (1962).
5. A. I. Pavlyuchko, Zh. Prikl. Spektrosk., 58, 358-365 (1993).
6. J. A. Kerr, Chem. Rev., 66, 465-500 (1966).
7. L. A. Gribov, Opt. Spektrosk., 31, 842-850 (1971).
8. L. A. Gribov, V. I. Baranov, and B. K. Novosadov, Methods of Calculating the Vibronic Spectra of Polyatomic Molecules [in Russian], Nauka, Moscow (1984).
9. A. I. Pavlyuchko and L. A. Gribov, Zh. Prikl. Spektrosk., 46, 100-104 (1987).
10. A. I. Pavlyuchko, L. A. Gribov, and G. F. Lozenko, Opt. Spektrosk., 58, 1175-1178 (1985).
11. L. M. Sverdlov, M. A. Kovner, and E. P. Krainov, Vibrational Spectra of Polyatomic Molecules [in Russian], Nauka, Moscow (1970).
12. L. A. Gribov, V. A. Dementiev, and A. T. Todorovskii, Interpreted Vibrational Spectra of Alkanes, Alkenes, and Benzene Derivatives [in Russian], Nauka, Moscow (1986).
13. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347-1363 (1993).
14. A. I. Pavlyuchko and L. A. Gribov, Zh. Prikl. Spektrosk., 33, 904/905 (1980).
15. A. I. Pavlyuchko, ibid., 50, 329-333 (1989).