Valency and Bonding: A Natural Bond Orbital Donor-Acceptor PerspectiveCambridge University Press, 17 jun 2005 - 749 páginas 1 Introduction and theoretical background 1 1.1 The Schr6dinger equation and models of chemistry 1 1.2 Hydrogen-atom orbitals 8 1.3 Many-electron systems: Hartree-Fock and correlated treatments 13 1.4 Perturbation theory for orbitals in the Hartree-Fock framework: the donor-acceptor paradigm 16 1.5 Density matrices, natural localized and delocalized orbitals, and the Lewis-structure picture 21 1.6 Natural resonance structures and weightings 32 1.7 Pauli-exchange antisymmetry and steric repulsions 36 1.8 Summary 40 Notes for Chapter 1 41 2 Electrostatic and ionic bonding 45 2.1 Introduction 45 2.2 Atomic and ionic orbitals 47 2.3 Charge transfer and hybridization in ionic bonding 49 2.4 Donor-acceptor theory of hybridization in ionic bonding 55 2.5 Ionic-covalent transitions 60 2.6 Ion-dipole and dipole-dipole bonding 64 2.7 Bent ionic compounds of heavy alkaline earths 73 2.8 Ionic bonding in d-block elements 76 2.9 Summary 86 Notes for Chapter 2 87. |
Índice
Electrostatic and ionic bonding 445 | 45 |
Molecular bonding in spblock elements | 89 |
Molecular bonding in the dblock elements | 363 |
Supramolecular bonding | 579 |
Appendix A Methods and basis sets | 710 |
Units | 723 |
732 | |
740 | |
Otras ediciones - Ver todo
Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective Frank Weinhold,Clark R. Landis No hay ninguna vista previa disponible - 2005 |
Términos y frases comunes
alkene analogous anion antibond approximation Bent's rule bond angles bond lengths bond orders bonding hybrids cation character charge transfer Chem chemical chemistry complexes compounds configuration conjugative coordination corresponding d-block dative delocalization density depicted diagram donor donor-acceptor interactions effects electron electronegativity electrostatic elements equilibrium equivalent example expected Figure formal geminal geometry H-bond H₂ hydrogen hyperbonding hyperconjugative hypervalent hypovalent idealized increased intermolecular ionic isomer kcal mol-¹ leading Lewis structure Lewis-like Li₂ ligand lone pairs M-H bonds main-group mol¹ molecular molecules monomer NAOS NLMO nonbonding normal-valent NRT bond orders occupancy optimized structure orthogonal overlap pattern perturbative Phys pi bond pi-type picture polarization potential-energy reaction resonance structures Section shown in Fig sigma sigma bonds species spin stabilization steric strong symmetry Table theory three-center torsional transition metals transition-metal two-center valence values variations versus wavefunction