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High energy vibrational states of cyanoacetylene: Variational and perturbative analysis of an anharmonic normal mode.
- Source :
-
Journal of Chemical Physics . 1/1/1985, Vol. 82 Issue 1, p22. 9p. - Publication Year :
- 1985
-
Abstract
- The high energy vibrational eigenstates of cyanoacetylene are calculated with variational and perturbation theory, using a new empirical potential energy function. A detailed analysis of the eigenstates reveals that the HC bond in HCCCN is not a good local mode, even as a zeroth-order description, due predominantly to the linear geometry of the molecule. A unique anharmonic normal mode description is developed and applied to calculate accurately the eigenenergy spectrum with second-order perturbation theory. An indirect coupling scheme is presented which accounts for mixing of nearly degenerate but uncoupled high energy zeroth-order states. These results are used to account for spectral congestion in the experimental high energy spectrum of cyanoacetylene. [ABSTRACT FROM AUTHOR]
- Subjects :
- *PARTICLES (Nuclear physics)
*VIBRATIONAL spectra
*ACETYLENE
*QUANTUM perturbations
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 82
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7607801
- Full Text :
- https://doi.org/10.1063/1.448795