An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine

The resonance theory is still very useful in understanding the valence electron structure. However, such a viewpoint not usually obtained by general-purpose quantum chemical calculations, instead requires rather special treatment as bond methods. In this study, we propose method based on second quantization to analyze results calculations from local point of view electronic structure and diazadiboretidine tautomerization formamide. This only “PS”-matrix, consisting density matrix (P-matrix) overlap matrix, can be computed with comparable load that Mulliken population analysis. A key feature that, unlike other methods proposed so far, it makes direct use calculations.