Includes bibliographical references and index.
|Statement||edited by Jacek Rychlewski.|
|Series||Progress in theoretical chemistry and physics -- v. 13.|
|LC Classifications||QC174.26.W3 E86 2003, QC174.26.W3 E86 2003|
|The Physical Object|
|Pagination||xxi, 556 p. :|
|Number of Pages||556|
|LC Control Number||2003062006|
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 : Hardcover. 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 Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. Abstract. In this Chapter we will describe wave functions that are variational solutions of the electronic Schrödinger equation and depend explicitly on interelectronic distance, r Such functions with the correlation term r 12 u have been proposed for the first time in by Hylleraas to solve the Schrödinger equation for helium atom . The Hylleraas wave function Cited by: Explicitly correlated second-order Møller–Plesset (MP2-F12) calculations of intermolecular interaction energies for the S22 benchmark set of Jurečka, Šponer, Černý, and Hobza (Chem. Phys. Phys. Chem. , 8, ) are presented and compared with standard MP2 results. The MP2 complete basis set limits are es Explicit-r12 correlation methods and local correlation .
We summarize explicitly correlated electronic structure theory in perspective of future work in the field. Earlier stages of approaches with different Ansätze in physics and chemistry are described. The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in , numerous attempts have been made to tackle the Cited by: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. $\begingroup$ Thanks a lot, but the wave function that you have suggested has product form again, namely it is product of wave function of each particle. Yes factor G in my wave function is a function of both particles. Anyway I look for a correlated wave function that has not a product form. $\endgroup$ – Wisdom Apr 1 '18 at
Wave functions of a new functional kind have been proposed for Helium-like atoms in this work. These functions explicitly depend on . Seen from this perspective, it seems worthwhile to implement the efficient calculation of the D2 term using explicitly correlated wave functions for rapid convergence to the basis-set limit. This implementation has been accomplished in the course of the present work, using density-fitting approximations to the two-electron Darwin by: 1. Advanced Quantum Chemistry II - Kindle edition by Thomas Adler. Download it once and read it on your Kindle device, PC, phones or tablets. Use features like bookmarks, note taking and highlighting while reading Advanced Quantum Chemistry II. A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund’s rules in terms of the single-particle and electron pair intracule and extracule by: