Keywords:
Molecular orbitals.
;
Gaussian basis sets (Quantum mechanics).
;
Electronic books.
Description / Table of Contents:
Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energies given by the basis sets. Other chapters consider the distinction between diffuse functions and polarization function. This book presents as well the exponents of polarization function. The final chapter deals with the Gaussian basis sets. This book is a valuable resource for chemists, scientists, and research workers.
Type of Medium:
Online Resource
Pages:
1 online resource (435 pages)
Edition:
1st ed.
ISBN:
9780444596475
Series Statement:
Issn Series ; v.Volume 16
URL:
https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=1152659
DDC:
541.224
Language:
English
Note:
Front Cover -- Gaussian Basis Sets for Molecular Calculations -- Copyright Page -- Table of Contents -- Preface -- Acknowledgements -- Chapter I. Genenral Introduction -- 1.1 Minimal basis set -- 1.2 Slater and Slater-type orbital -- 1.3 Optimization of minimal basis set -- 1.4 Choice of expansion pattern -- 1.5 Choice of Gaussian-type orbitals -- 1.6 Basis set superposition error (BSSE) -- 1.7 Present compilation of GTO basis sets -- 1.8 Positive and negative ions -- Chapter II. Practical Guides -- 2.1 Basis set notation -- 2.2 How to read the tables -- 2.3 Splitting the basis set -- 2.4 Balancing the basis sets -- 2.5 Adding polarization functions -- 2.6 Addition of diffuse functions -- 2.7 Atomic calculations -- References -- Table of Polarization Functions -- Chapter III. Gaussian Basis Sets.
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