MNDO semi-empirical SCF MO calculations are used to study the pyramidal nitrogen atom inversion and configurational equilibria in the title compounds.

In this study, a quantitative method for classifying the frost geometry is first proposed to substantiate numerical model in predicting properties like density, thickness, and thermal conductivity. This can recognize crystal shape via linear programming of existing map morphology. By using method, conditions be taken into account obtain corresponding conductivity, density specific crystal. It f...

Semi-empirical calculations including an empirical dispersive correction are used to calculate intermolecular interaction energies and structures for a large database containing 156 biologically relevant molecules (hydrogen-bonded DNA base pairs, interstrand base pairs, stacked base pairs and amino acid base pairs) for which MP2 and CCSD(T) complete basis set (CBS) limit estimates of the intera...