Electronic Structure of Molecules (eBook)

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