Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling-Reference-Cited by-同舟云学术

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

Published:2009-09-28 Issue:12 Volume:131 Page:124128
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Varandas A. J. C.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3237028

Reference63 articles.

1. Theoretical study of curve crossing: ab initio calculations on the four lowest 1Σ+ states of LiF

2. Ab-initio calculations of the covalent-ionic curve crossing in LiF

3. MCSCF study of the avoided curve crossing of the two lowest 1Σ+ states of LiF

4. Full configuration‐interaction study of the ionic–neutral curve crossing in LiF

5. Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

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