Vertical decorative line
Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
Supported by the Ministry of Education, Czech Republic      
Decorative element
Decorative element
Decorative element Research | Papers | People | Events | Archive | Teach | Contact   
Decorative element
Empty gif
Empty space gif.
Abstract of the article
Empty gif Empty gif
Potential energy and transition dipole moment functions of C2-.

Sedivcova, T.; Spirko, V., Molecular Physics, 104 [13] 1999 - 2005 (2006)

The potential energy curves of C-2(-) in its (2)Sigma(+)(g), (2)Pi and (2)Sigma(+)(u) states are constructed by morphing the appropriate icMRCI ab initio curves within the framework of the Reduced Potential Curve (RPC) approach of Jenc and Pliva. The actual morphing is performed by fitting the RPC parameters to available experimental data. The resulting potential energy curves are in close harmony with these data thus allowing for evaluation of highly accurate wavefunctions of the observed rovibronic molecular states and for reliable interpolation of the so-far unobserved states. Using these wavefunctions and theoretically evaluated electronic transition moment functions, the dipole moment matrix elements are calculated for the allowed transitions among the studied vibronic states. The (2)Sigma(+)(g) potential energy curve is also used for predicting rotational energies of (CC-)-C-13-C-12. The calculated data are believed to be useful in searching for spectral evidence of C-2(-) both in the laboratory and interstellar medium. Several rotational lines of the v = 0 - 1 vibronic band of the B-2 Sigma(+)(u) -> X-2 Sigma(+)(g) transition are shown to be coincident with absorption features in the spectrum of the carbon star HD 56126.


<< Go back
Empty space gif.
Empty gif
Decorative element