Electronic Diabatic States Definition, Computation, and

Norman, Periodicity and the p-Block Elements , Oxford University Press, Oxford, 1994, Chap. 5. 

Lipscomb, Boron Hydrides , W. A. Benjamin, New York, 1963. Also see E. L. Muetterties, Boron Hydride Chemistry , Academic Press, New York, 1975. 

An insightful analysis of this situation was given in a Nature editorial by J. Maddox, Nature (London), 1992, 356, 13. 

Arguments against electronegativity equalization have been given in Ref. 8 and in L. C. Allen, Acc. Chem. Res., 1990, 23, 175-176. 

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Electronic Diabatic States Definition, Computation, and Applications Localized MO SCF Methods Natural Bond Orbital Methods Natural Orbitals. 

ELECTRONIC DIABATIC STATES DEFINITION, COMPUTATION, AND APPLICATIONS... 

Basis Sets Correlation Consistent Sets Circular Dichro-ism Electronic Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Electronic Diabatic States Definition, Computation, and Applications ESR Hyperfine Calculations Magnetic Circular Dichroism of rt Systems Non-adiabatic Derivative Couplings Relativistic Theory and Applications Structure Determination by Computer-based Spectrum Interpretation Valence Bond Curve Crossing Models. 

States Definition, Computation, and Applications). Methods for the ab initio computation of diabatic electronic energy surfaces and coupling elements are available (see, e.g.. Ref. 19 and references therein), although complete ab initio calculations of multi-dimensional diabatic energy surfaces are still scarce. 

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