Table of Contents

H.M. Quiney, H. Skaane, and I.P. Grant, Ab Initio Relativistic Quantum Chemistry: Four-Components Good, Two-Components Bad! D.L. Cooper, T. Thorsteinsson, and J. Gerratt, Modern VB Representations of CASSCF Wave Functions and the Fully-Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy. A. Kalemos and A. Mavridis, On the Electronic Structure of ScB+: Ground and Low-Lying Excited States. A. Szarecka, G. Day, P.J. Grout, and S. Wilson, On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-Acetamide. M. Hoffmann, A. Szarecka, and J. Rychlewski, Gas-Phase Conformational Analysis of (R,R)-Tartaric Acid, Its Diamide, N,N,N',N'-Tetramethyldiamide and Model. C. Petrongolo, Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra. Y.G. Smeyers, M.L. Senent, and M. Villa, Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules: Applications to Methylamine and Dimethylamine. R.G. Woolley, Gauge Invariance and Multipole Moments. I. Martin, C. Lavin, Y. Pérez-Delgado, J. Karwowski, and G.H.F. Diercksen, Vertical Electron Transitions in Rydberg Radicals. V. Véniard, R. Taïeb, and A. Maquet, Time-Dependent Quantum Treatment of Two-Colour Multiphoton Ionization Using a Strong Laser Pulse and High-Order Harmonic Radiation. M. Bylicki, Methods Involving Complex Coordinates Applied to Atoms. C. Amovilli, V. Barone, R. Cammi, E. Cancès, M. Cossi, B. Mennucci, C.S. Pomelli, and J. Tomasi, Recent Advances in the Description of Solvent Effects with the Polarization Continuum Model. M. Raimondi, A. Famulari, E. Gianinetti, M. Sorani, R. Specchio, and I. Vandoni, New Ab Initio VB Interaction Potential for Molecular Dynamics Simulation of Liquid Water. G.K.A. Keith, P.J. Grout, and S. Wilson, Systematic Sequences of Even-Tempered Gaussian Primatives for Diatomic Molecules in Solution: A Preliminary Study Using Continuum Solvation Models. J. Lingerberg, Beyond the Transition State Treatment. Subject Index.

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Key Features
* Covers the following topics:
* Density matrices and density functional theory
* Electron correlation
* Relativistic effects
* Valence theory
* Nuclear motion
* Response theory
* Condensed matter
* Chemical reactions

About the Author

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.

Reviews

Praise for the Series "Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome." --PROCEEDINGS OF THE PHYSICAL SOCIETY "The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it." --THE ROYAL INSTITUTE OF CHEMISTRY