Are there any simple computational methods to quantify ionic and covalent characters of bond that are considered intermediate between ionic and covalent?. I thought of estimation of bond length and bond dissociation energy, but I am sure there must be more reliable ways
http://discovery.ucl.ac.uk/125248/1/0022-3719_16_22_010.pdf
http://www.nature.com/nature/journal/v371/n6499/abs/371683a0.html?foxtrotcallback=true
http://ljs.academicdirect.org/A22/091_102.htm
http://diposit.ub.edu/dspace/bitstream/2445/9867/1/78395.pdf
http://www.eddb.pl/publications/2011.J.Theor.Comp.Chem.10.471-482.pdf
http://iqc.udg.es/articles/pdf/iqc553.pdf
Please find above some references which may be relevant
You can start from "classic":
Pauling, L. The Nature of the Chemical Bond (Cornell Univ. Press, 1960).
R.T. Sanderson, Chemical Bonds and Bonds Energy.
https://www.amazon.com/Chemical-Bonds-Energy-Physical-Chemistry/dp/0126180601
But there are many variations of these two works...
1) Use the AIMAll program from aim.tkgristmill.com - it doesn't tell you "how ionic" or "how covalent" but you can use the topology of the electron density (and other properties) to distinguish whether a bond is ionic ("closed shell interaction"), covalent ("shared interaction"), or perhaps something different (charge-shift bond, for example)
2) Use a VB method to consider both ionic and covalent valence bond isomers and determine the relative weights of these two different wavefunctions in the total VB wavefunction - not my expertise, but lots of literature and programs out there - search for Shaik and Hiberty, for example - (this method is used in the theoretical determination of the presence of charge-shift bonding in some cases, for example)
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