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

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.

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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 Schr?dinger 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.

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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 Schr?dinger 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.

Content:
Front Matter....Pages i-xxi
Front Matter....Pages 1-1
Theory of Electron Correlation....Pages 3-90
Explicitly Correlated Functions in Variational Calculations....Pages 91-147
Linear R12 Terms in Coupled Cluster Theory....Pages 149-183
Gaussian Geminals in Coupled Cluster and Many-Body Perturbation Theories....Pages 185-248
Adiabatic Calculations Using Explicitly Correlated Wave Functions....Pages 249-274
Direct Perturbation Theory of Relativistic Effects....Pages 275-329
Hylleraas-CI Approach to Diraccoulomb Equation....Pages 331-346
Relativistic Calculations Using Explicitly Correlated Gaussian Functions....Pages 347-370
Front Matter....Pages 371-371
Atomic and Molecular Properties Using Explicitly Correlated Functions....Pages 373-438
Quantum Chemical Calculations on Positronic Systems....Pages 439-463
Resonance States of Atoms....Pages 465-502
Quantum Nuclear Dynamics of the H 3 + -System and Its Isotopomers....Pages 503-554
Back Matter....Pages 555-557

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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 Schr?dinger 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.

Content:
Front Matter....Pages i-xxi
Front Matter....Pages 1-1
Theory of Electron Correlation....Pages 3-90
Explicitly Correlated Functions in Variational Calculations....Pages 91-147
Linear R12 Terms in Coupled Cluster Theory....Pages 149-183
Gaussian Geminals in Coupled Cluster and Many-Body Perturbation Theories....Pages 185-248
Adiabatic Calculations Using Explicitly Correlated Wave Functions....Pages 249-274
Direct Perturbation Theory of Relativistic Effects....Pages 275-329
Hylleraas-CI Approach to Diraccoulomb Equation....Pages 331-346
Relativistic Calculations Using Explicitly Correlated Gaussian Functions....Pages 347-370
Front Matter....Pages 371-371
Atomic and Molecular Properties Using Explicitly Correlated Functions....Pages 373-438
Quantum Chemical Calculations on Positronic Systems....Pages 439-463
Resonance States of Atoms....Pages 465-502
Quantum Nuclear Dynamics of the H 3 + -System and Its Isotopomers....Pages 503-554
Back Matter....Pages 555-557
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