Advances in Quantum Chemistry

Advances in Quantum Chemistry, 1st Edition

Advances in Quantum Chemistry, 1st Edition,John Sabin,Erkki Brandas,ISBN9780120348510

Sabin   &   Brandas   

Academic Press




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Another eagerly awaited volume in this highly acclaimed series

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Key Features

* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Compiled by the leading international researchers in quantum and theoretical chemistry
* Highlights the important, interdisciplinary developments


Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis.
The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods.
Chapter 2 is devoted to Angular Momentum Diagrams.
In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT).
Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5.
The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description.


Quantum chemists, physical chemists, physicists

John Sabin

I was born in Springfield, Mass, and Educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, I was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston. For the past four decades, I have worked in the Quantum Theory Project, Department of Physics, at the University of Florida. My interests have always been in the theory of molecular electronic structure. More recently, I have been working on the interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, USA

View additional works by John R. Sabin

Erkki Brandas

Affiliations and Expertise

Uppsala University, Sweden

View additional works by Erkki J. Brandas

Advances in Quantum Chemistry, 1st Edition

1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods (P.-D. Fan, P. Piecuch).

2. Angular Momentum Diagrams (P. Wormer, J. Paldus).

3. Chemical Graph Theory – The Mathematical Connection (I. Gutman).

4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives (A. Oliferenko).

5. Fast Padé Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy (D. Belkic).

6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Molecules and Reactive Systems (R. Nalewajski).
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