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

ISBN-13: 9789048164486 / Angielski / Miękka / 2010 / 557 str.

J. Rychlewski

Opis

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 Schrodinger 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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Spis treści

1 Theory of electron correlation.- 2 Explicitly correlated functions in variational calculations.- 3 Linear R12 terms in coupled cluster theory.- 4 Gaussian geminals in coupled cluster and many-body perturbation theories.- 5 Adiabatic calculations using explicitly correlated wave functions.- 6 Direct perturbation theory of relativistic effects.- 7 Hylleraas-CI approach to Dirac-Coulomb equation.- 8 Relativistic calculations using explicitly correlated Gaussian functions.- 9 Atomic and molecular properties using explicitly correlated functions.- 10 Quantum chemical calculations on positronic systems.- 11 Resonance states of atoms.- 12 Quantum nuclear dynamics of the H3+ -system and its isotopomers.