Explicitly Correlated Wave Functions in Chemistry and Physics: Theory and Applications

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Rychlewski (Adam Mickiewicz University, Poland) collects material on the theory of explicitly correlated (EC) wave functions and applications in chemistry and molecular and atomic physics. The book begins with a chapter on the theory of electron correlation and the following three chapters describe different types of functions that can be used to solve the electronic Schrodinger equation for atoms and molecules. The book goes on to discuss effects that go beyond the Born-Oppenheimer approximation: the theory of relativistic effects, solution of the Dirac-Coulomb equation, and relativistic corrections using ECG functions. Applications are described related to the use of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms, and nuclear dynamics of the hydrogen molecular ion.Copyright © 2004 Book News, Inc., Portland, OR

Book Description
Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion. Application of these methods leads to essential information on the structure, dynamics and reactivity of increasingly complex systems with an accuracy unreachable for other methods available today. The quality of the results and the fact that these methods can be applied to increasingly complex systems makes this book an invaluable resource for the diverse scientific community of chemists and physicists.

Book Info
Text covers a wide range of methods based on explicitly correlated functions written by leaders in the field. For chemists and physicists. Includes index and references.


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Rychlewski (Adam Mickiewicz University, Poland) collects material on the theory of explicitly correlated (EC) wave functions and applications in chemistry and molecular and atomic physics. The book begins with a chapter on the theory of electron correlation and the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss effects that go beyond the Born-Oppenheimer approximation: the theory of relativistic effects, solution of the Dirac-Coulomb equation, and relativistic corrections using ECG functions. Applications are described related to the use of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms, and nuclear dynamics of the hydrogen molecular ion. Annotation ©2004 Book News, Inc., Portland, OR


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