Bond Orders and Energy Components ─ Extracting Chemical Information from Molecular Wave Functions

While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website.

The author, Istvan Mayer, was born in Budapest, Hungary in 1943. In

1967 he got master degree in radiophysics from the Kharkov State University

(Ukraine). Since 1968 he has been working as researcher for the Hungarian

Academy of Sciences in Budapest, in the same Institute (of changing names)

thorough, getting in the meantime PhD and DSc degrees from the Hungarian

Academy of Sciences, "titular professorship" from the Eotvos Lorand

University of Budapest, and now he is "research professor emeritus" at the

Institute. In 1990 he was working three months with the late Professor Per-

Olov Lowdin in Gainesville, Florida, and between 1997 and 1999 he had

spent three semesters at the Grenoble University, France. The lectures he

delivered through decades at the Budapest University served as basis for his

advanced quantum chemistry textbook (Kluwer, N.Y. 2003); it has also been

translated to Russian (Binom, Moscow 2006).

Since 1970 the author is involved with the methodological and conceptual

aspects of quantum chemistry. In seventies he was developing the \extended"

Hartree-Fock scheme of Lowdin, and since about 1980 he is mostly interested

in connecting the physical and chemical descriptions of the molecular

systems. For that reason he introduced the so called "chemical Hamiltonian

approach" (CHA), the rst|and perhaps most important|practical

application of which was the de nition of the bond order (multiplicity) index

usually associated with his name. (A quite di
erent application of CHA

was in the theory of intermolecular interactions.) Besides the analysis of

bond order and related valence indices, he has been involved in de nition

of e
ective atomic orbitals in a molecule, decomposition of molecular energy

into atomic and diatomic contributions, proper de nition of local spins in

molecular systems, as well as the interrelations of the di
erent schemes of

analysis (\Hilbert space" vs. \3D-space") corresponding to di
erent de nitions

of atoms within a molecule|these are the problems discussed in detail

in his new book.

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