A New One-Electron Effective Potential for aF Based on Ab-Initio Calculations

Details A New One-Electron Effective Potential for aF Based on Ab-Initio Calculations A New One-Electron Effective Potential for aF Based on Ab-Initio Calculations

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confemi07c&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Electronic

Scientific paper

The Rydberg spectrum of CaF has been extensively analyzed both theoretically and experimentally, and new QDT fit and Stark/polarization results will soon be reported. In these results, a new level of detail is achieved that enables a comparison between experimental results and reaction matrix calculations for state decompositions, and dependences on R(Ca-F), as well as energies. The most commonly used potential for the Rydberg states of CaF was presented
a decade ago.
It has been effective in predicting energies for electronic states with R(Ca-F) near the equilibrium separation, but does not include any variation with internuclear separation, and predicts quantities such as the ion-core dipole moment that disagree with ab-initio results as a function of R. We have performed all-electron ccsd(T) calculations for CaF^+ and test-charge potential calculations for a wide range of R(Ca-F) values and test-charge angular positions. We will discuss the differences between these new results and the earlier potential and describe a new one-electron effective potential for CaF.
M. Arif, Ch. Jungen and A. L. Roche J. Chem. Phys. 106 (10), 4102 (1997).

Affiliated with

Also associated with

No associations

Rating

A New One-Electron Effective Potential for aF Based on Ab-Initio Calculations 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 A New One-Electron Effective Potential for aF Based on Ab-Initio Calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A New One-Electron Effective Potential for aF Based on Ab-Initio Calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1641522