Kooperativer Bibliotheksverbund

UID:

Umfang: XV, 238 S. , graph. Darst.

Ausgabe: 1. publ.

ISBN: 0521803926

Anmerkung: Includes bibliographical references (p. 231-233) and index

Sprache: Englisch

Fachgebiete: Chemie/Pharmazie

Schlagwort(e): Valence-Bond-Methode ; Valenztheorie ; Lehrbuch

URL: Publisher description

URL: Table of contents

URL: http://www.loc.gov/catdir/description/cam022/2002023398.html

URL: http://www.loc.gov/catdir/toc/cam021/2002023398.html

URL: http://www.loc.gov/catdir/samples/cam033/2002023398.html

URL: http://www.loc.gov/catdir/enhancements/fy0731/2002023398-b.html

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Umfang: 1 online resource (xv, 238 pages) : , digital, PDF file(s).

ISBN: 9780511535383 (ebook)

Inhalt: Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

Anmerkung: Title from publisher's bibliographic system (viewed on 05 Oct 2015). , Theory and Two-Electron Systems: -- , . Introduction -- , H2 and localised orbitals -- , H2 and delocalised orbitals -- , Three electrons in doublet states -- , Advanced methods for larger molecules -- , Spatial symmetry -- , Varieties of valence bond treatments -- , Physics of ionic structures -- , Selection of structures and arrangement of bases -- , Four simple three-electron systems -- , Second row homonuclear diatomics -- , Second row heteronuclear diatomics -- , Methane, ethane and hybridization -- , Rings of hydrogen atoms -- , Aromatic compounds -- , Interaction of molecular fragments -- , Appendix.

Weitere Ausg.: Print version: ISBN 9780521803922

Sprache: Englisch

URL: https://doi.org/10.1017/CBO9780511535383

UID:

Umfang: Online-Ressource (1 online resource (256 p.)) , digital, PDF file(s).

Ausgabe: Online-Ausg.

ISBN: 9780511535383

Inhalt: Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

Anmerkung: Title from publishers bibliographic system (viewed on 18 Feb 2013)

Weitere Ausg.: ISBN 9780521803922

Weitere Ausg.: Erscheint auch als Druck-Ausgabe Gallup, Gordon A., 1927 - Valence bond methods Cambridge [u.a.] : Cambridge Univ. Press, 2002 ISBN 0521803926

Sprache: Englisch

Fachgebiete: Chemie/Pharmazie

Schlagwort(e): Valence-Bond-Methode ; Valenztheorie ; Chemische Bindung ; Theorie

DOI: 10.1017/CBO9780511535383

URL: Volltext

UID:

Umfang: 1 Online-Ressource (xv, 238 pages)

ISBN: 9780511535383 , 9780521803922

Inhalt: Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics

Anmerkung: Title from publisher's bibliographic system (viewed on 05 Oct 2015) , Part I. Theory and Two-Electron Systems: -- . Introduction -- H2 and localised orbitals -- H2 and delocalised orbitals -- Three electrons in doublet states -- Advanced methods for larger molecules -- Spatial symmetry -- Varieties of valence bond treatments -- Physics of ionic structures -- Part II. Examples and Interpretations: -- Selection of structures and arrangement of bases -- Four simple three-electron systems -- Second row homonuclear diatomics -- Second row heteronuclear diatomics -- Methane, ethane and hybridization -- Rings of hydrogen atoms -- Aromatic compounds -- Interaction of molecular fragments -- Appendix.

Sprache: Englisch

Fachgebiete: Chemie/Pharmazie

Schlagwort(e): Valence-Bond-Methode ; Valenztheorie

DOI: 10.1017/CBO9780511535383

URL: Volltext

URL: Volltext