https://doi.org/10.1140/epjd/e2014-50639-7
Regular Article
Analytical potential energy functions for some interhalogen diatomic electronic states*
1 Research Center for Advanced
Computation, School of Physics and Chemistry, Xihua University,
Chengdu,
Sichuan
610039, P.R.
China
2 School of Science, Changchun
University of Science and Technology, Changchun
130022, P.R.
China
3 Institute of Atomic and Molecular
Physics, Sichuan University, Chengdu
610065, P.R.
China
a
e-mail: fanqunchao@sina.com
Received:
29
August
2014
Received in final form:
3
November
2014
Published online:
27
January
2015
The studies of vibrational energies and analytical potential energy functions (APEFs)
have been carried out for four interhalogen diatomic electronic states B(3Π0
+) and A(3Π1) of
ClF, A′(3Π2u)
of Cl2, and the
ground state of Br2 by using an improved variational algebraic
energy-consistent method (VAECM(4)). The full vibrational energies, the vibrational
spectroscopic constants, the force constants fn, and the expansion
coefficients an of the ECM
(energy-consistent method) potential are tabulated. The VAECM(4) APEF with adjustable
variational parameter λ for each electronic state is determined, and is
shown to be in excellent agreement with available experimental data and has no any
artificial barrier in all the calculation ranges that may appear in some other analytical
potentials.
Key words: Molecular Physics and Chemical Physics
Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2014-50639-7
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2015