Merging of the Spline-Pointwise and Long-Range Potential Function Forms for Direct-Potential Data Analyses

Details Merging of the Spline-Pointwise and Long-Range Potential Function Forms for Direct-Potential Data Analyses Merging of the Spline-Pointwise and Long-Range Potential Function Forms for Direct-Potential Data Analyses

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemg07t&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Statistics

Applications

Electronic (Uv/Vis/Nir)

Scientific paper

In recent years it has become increasingly common to analyze diatomic molecule spectroscopic data by using fully quantum mechanical direct potential fits (DPFs) to determine the potential energy function(s) of the state(s) in question. However, the efficacy of this approach is strongly dependent on the quality of the analytic model used for the potential function. The two best models introduced to date are the `Morse/Long-Range' (MLR) function which provides particularly compact, accurate and flexible functions which explicitly incorporate correct long-range and sensible short-range behaviour, and the `Spline Point-wise Potential' (SPP) form which is particularly successful for treating states with irregularly shaped potentials with a double-minimum or a 'shelf'. The present work shows that a merging of these two forms effected by representing the exponent coefficient function of the MLR model by a spline passing through a compact mesh of values yields most of the advantages of both approaches. Preliminary illustrative applications to the ground states of Ca_2 and NaRb will be presented.
R.J. Le Roy and R.D.E. Henderson, Mol. Phys. 105, 663 (2007); R.J. Le Roy et al., J. Chem. Phys. 131 204309 (2009).
A. Pashov, W. Jastrzebski and P. Kowalczyk, Comp. Phys. Comm. 128, 622 (2000); ibid, J. Mol. Spectrosc. 203, 264 (2000).

Affiliated with

Also associated with

No associations

Rating

Merging of the Spline-Pointwise and Long-Range Potential Function Forms for Direct-Potential Data Analyses does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Merging of the Spline-Pointwise and Long-Range Potential Function Forms for Direct-Potential Data Analyses, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Merging of the Spline-Pointwise and Long-Range Potential Function Forms for Direct-Potential Data Analyses will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1590524