Quantum Chemistry

Chemistry = Physically Meaningful Behavior of Electrons

To understand the chemistry of atoms and molecules from a more rigorous (in physical sense) standpoint, the physically meaningful descriptions of the behavior of electrons in many electron systems are indispensable. Waves are intrinsically delocalized structures spreading throughout the space, and electrons in a molecule are described by a wave function. Electrons are therefore delocalized structures too. More accurate and complicated wave functions make their interpretations more difficult. Hence, a need for a simple means of elucidating the behavior of electrons in atoms and molecules is of vital importance. Essentially, possible convenient descriptions must not be tied up to more traditional (and noninvariant) modes, such as orbitals.

Based on several distinguishable concepts, such as electron density, electron pair density, and density matrices, the theoretical elaboration of new invariant descriptions of electron behavior in atoms and molecules, followed by the development of methods for visualizing these descriptions, is a keen research occupation of Dr. Mitrasinovic. One of the beauties of this cutting-edge strategy is that many contacts with more traditional terms, such as reactivity, chemical bonds, atomic shells, lone electron pairs, pi-electron systems, etc., are possible.