Daudel Electronic Structure of Molecules

Diatomic Molecules, Small Molecules, Saturated Hydrocarbons, Conjugated Molecules, Molecules of Biochemical Interest
1. Auflage 2017
ISBN: 978-1-4831-8574-3
Verlag: Elsevier Science & Techn.
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 242 Seiten, Web PDF

Electronic Structure of Molecules: Diatomic Molecules, Small Molecules, Saturated Hydrocarbons, Conjugated Molecules, Molecules of Biochemical Interest focuses on the study of the electronic structure of molecules and associated molecular properties. The publication first offers information on hydrogen ion-molecule and various kinds of molecular orbitals and helium atom and hydrogen molecule. Discussions focus on the method of linear combinations of atomic orbitals, method of the united atoms, and remarks on helium atom and hydrogen molecule. The text then elaborates on diatomic molecules and general problems in the structure of molecules. The book touches on molecules containing only cores and simple bonds and small molecules formed by simple bonds and unshared electrons. Topics include alicyclic paraffins and the idea of a simple bond, methane, molecules of ammonia and water in their equilibrium configurations, and relationship between electronic structure and the position of nuclei. The publication is a valuable source material for readers interested in the electronic structure of molecules.

Autoren/Hrsg.

Daudel, Raymond

Inhaltsverzeichnis

1;Front Cover;1
2;Electronic Structure of Molecules;4
3;Copyright Page;5
4;Table of Contents;6
5;Preface;8
6;CHAPTER I. One-electron systems: Hydrogen ion-molecule,Various kinds of molecular orbitals;10
6.1;1. REVISION OF BURRAU'S METHOD;10
6.2;2. THE METHOD OF LINEAR COMBINATIONS OF ATOMIC ORBITALS;12
6.3;3. METHOD OF THE UNITED ATOMS;15
6.4;4. NOTATION FOR STATES OF HOMONUCLEAR MOLECULES:IN PARTICULAR H2+;16
7;CHAPTER II. Two-electron systems: Helium atom and hydrogen molecule, Interaction between electrons;20
7.1;5. FURTHER REMARKS ON THE HELIUM ATOM;20
7.2;6. FURTHER REMARKS ON THE HYDROGEN MOLECULE;24
8;CHAPTER III. Diatomic Molecules;31
8.1;7. SOME GENERAL OBSERVATIONS;31
8.2;8. SYMMETRY ORBITALS. CORRELATION DIAGRAMS;32
8.3;9. THE METHOD OF THE SELF-CONSISTENT FIELD AND OF CONFIGURATION INTERACTIONS IN THE L.C.A.O. APPROXIMATION;40
8.4;10. EXPRESSION OF SOME MOLECULAR QUANTITIES IN THE L.C.A.O. APPROXIMATIONS;42
8.5;11. SOME RESULTS OF USING THE SELF-CONSISTENT FIELD METHOD IN THE L.C.A.O. APPROXIMATION;50
8.6;12. COMPARISONS OF RESULTS OF METHODS BASED ON THE USE OF ATOMIC ORBITALS;54
8.7;13. SEMI-EMPIRIC FORMS BASED ON THE USE OF MOLECULAR ORBITALS;59
8.8;14. SOME PROBLEMS CONNECTED WITH THE REPRESENTATION OF SPIN;60
9;CHAPTER IV. Some General Problems in the Structure of Molecules;66
9.1;15. VALENCE ANGLES, HYBRIDISATION.THEORY OF THE DIRECTED VALENCE;66
9.2;16. SOME REMARKS ON THE STRUCTURE OF POLYATOMIC MOLECULES;92
10;CHAPTER V. Molecules Containing only Cores and Simple Bonds;100
10.1;17. METHANE;100
10.2;18. THE ALICYCLIC PARAFFINS AND THE IDEA OF A SIMPLE BOND;105
10.3;19. THE CYCLIC PARAFFINS AND STRAINED BONDS;117
11;CHAPTER VI. Small Molecules Formed by Simple Bonds and Unshared Electrons;122
11.1;20. ROLE OF UNSHARED ELECTRONS;122
11.2;21. THE MOLECULES OF AMMONIA AND WATER IN THEIR EQUILIBRIUM CONFIGURATIONS;123
11.3;22. RELATIONSHIP BETWEEN ELECTRONIC STRUCTURE AND THE POSITION OF NUCLEI,ORBITALS FOLLOWING AND POTENTIAL BARRIER;127
12;CHAPTER VII. The Ethylene Molecule;131
12.1;24. ETHYLENE TREATED AS A TWO ELECTRON PROBLEM.THE p APPROXIMATION.MORE ON THE IDEA OF A CORE;131
12.2;25. THE CORE POTENTIAL OF GOEPPERT-MAYER AND SKLAR;136
12.3;26. THE INTERACTION p–o;138
12.4;27. THE SEMI-EMPIRIC METHOD OF PARISER AND PARR;138
12.5;CHAPTER VIII. Purely Conjugated Hydrocarbons Treatedby "Naïve" Methods;140
12.6;28. PURELY CONJUGATED HYDROCARBONS AND "NAÏVE" METHODS;140
12.7;29. ENERGY MEASUREMENTS IN HÜCKEL'S APPROXIMATION;142
12.8;30. QUANTITIES DEPENDING ON COEFFICIENTS OF HÜCKEL'S APPROXIMATION;151
12.9;31. SOME REMARKS ON THE FACT THAT CERTAIN CONJUGATED HYDROCARBONS ARE NOT PLANE;159
12.10;32. WHELAND'S APPROXIMATION;160
12.11;33. OTHER NAÏVE METHODS;162
13;CHAPTER IX. Purely Conjugated Hydrocarbons Using"Elaborate" Methods;170
13.1;34. THE SELF-CONSISTENT FIELD METHOD ACCORDING TO LEFEBVRE;170
13.2;35. THE SELF-CONSISTENT FIELD METHOD WITH PARISER AND PARR'S APPROXIMATION;173
13.3;36. ENERGIES BY THE SELF-CONSISTENT FIELD METHOD;178
13.4;37. STUDY OF QUANTITIES DEPENDING ON COEFFICIENTS OF ORBITALSIN THE SELF-CONSISTENT FIELD METHOD;181
13.5;38. THE PRINCIPAL RESULTS OF THE APPLICATION OF THE CONFIGURATION INTERACTION METHOD;182
14;CHAPTER X. Conjugated Molecules;187
14.1;39. CHARACTERISTIC PROPERTIES OF SUBSTITUENTS AND HETERO-ATOMS.GENERAL INDICATIONS ON THESE METHODS USED TO ACCOUNT FOR THEM;187
14.2;40. THE AZA-DERIVATIVES OF CONJUGATED ALTERNANT HYDROCARBONS;195
14.3;41. OTHER NITROGEN DERIVATIVES;200
14.4;42. OTHER CONJUGATED MOLECULES;202
15;CHAPTER XI. Some Molecules of Biochemical Interest;205
15.1;43. STRUCTURE OF POLYPEPTIDES AND PROTEINS;205
15.2;44. THE STRUCTURE OF SOME MOLECULES ARISING IN THE PHENOMENA OF THE ABSORPTION, STORAGE AND UTILISATION OF ENERGY BY LIVING ORGANISMS;214
15.3;45. STRUCTURE OF NUCLEIC ACIDS.VARIOUS STUDIES;227
16;References;228
17;Index;242