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Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation* Gaussian basis sets and molecular-integral evaluation* Hartree-Fock theory* Configuration-interaction and multi-configurational self-consistent theory* Coupled-cluster theory for ground and excited states* Perturbation theory for single- and multi-configurational states* Linear-scaling techniques and the fast multipole method* Explicity correlated wave functions* Basis-set convergence and extrapolation* Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Molecular Electronic-Structure Theory: A Chemist's Guide

By Trygve Helgaker

A Comprehensive Resource for Understanding Molecular Electronic Structure

Molecular electronic-structure theory is a powerful tool for understanding the behavior of molecules and materials. It provides a theoretical framework for calculating the electronic structure of molecules, which can be used to predict a wide range of properties, including chemical reactivity, spectroscopic properties, and electronic transport. This book provides a comprehensive introduction to molecular electronic-structure theory, covering the основные concepts and methods used in the field. It is written in a clear and accessible style, making it an ideal resource for graduate students and researchers who are new to the field.

Key Features:

• Covers the основные concepts and methods used in molecular electronic-structure theory
• Written in a clear and accessible style
• Ideal for graduate students and researchers who are new to the field
• Includes exercises and solutions

Table of Contents:

• Introduction
• The Born-Oppenheimer Approximation
• The Hartree-Fock Method
• Configuration Interaction Theory
• Density Functional Theory
• Post-Hartree-Fock Methods
• Excited States
• Molecular Properties
• Applications of Molecular Electronic-Structure Theory
• Exercises
• Solutions

About the Author:

Trygve Helgaker is a professor of chemistry at the University of Oslo. He is a leading international expert in molecular electronic-structure theory. He has published over 500 papers in peer-reviewed journals and is the author of several books, including The Hartree-Fock Method: A Tutorial and Essentials of Quantum Chemistry.

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