Autore	Jobic Stephane
Pubbl/distr/stampa	Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022
Descrizione fisica	1 online resource (256 p.)
Soggetto topico	Chemistry Physical chemistry Research and information: general
Soggetto non controllato	(CuCl)LaNb2O7 alkali-alkali interactions anisotropic response batteries bifunctional catalyst bonding boron sub-oxide cathode cathode-electrolyte interface charge density plots collective or localized electrons covalent vanadyl bond Cu3(CO3)2(OH)2 defect engineering density functional theory DFT DOS electronic structure ELF energy-mapping analysis exchange integral fast Li+ ion conductor four-electron pathway four-state method Green's function method high-voltage hybrid catalyst indigo carmine interlayer interstitial atoms Keywords: spin exchange layered oxide cathodes Li diffusion Li-ion battery LiCuVO4 ligand p-orbital tails lithium ionic conductor lithium-ion battery lithium-sulfur batteries LMP® technology M-L-M exchange M-L...L-M exchange magnetic anisotropy magnetic ground state magnetic orbitals magnetism migration pathway mixed anion molecular anion MPS3 n/a organic battery oxide oxygen evolution reaction oxygen reduction reaction p-magnetism perovskite electrolyte perovskite structure physical properties polyanion positive electrode qualitative rules quantum Monte Carlo solid electrolyte solid polymer electrolyte solid state battery solid-state battery spin exchange spin Hamiltonian spinel structure thiosulfate mediator tungsten oxide nanowire vanadium phosphates α-CuV2O6
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Record Nr.	UNINA-9910566469803321

Autore	Albright Thomas A
Edizione	[2nd ed.]
Pubbl/distr/stampa	Hoboken, N.J., : John Wiley & Sons, c2013
Descrizione fisica	1 online resource (835 p.)
Disciplina	541/.28
Altri autori (Persone)	BurdettJeremy K WhangboMyung-Hwan
Soggetto topico	Molecular orbitals
ISBN	9781118558256 1118558251 9781118558409 1118558405 9781118558218 1118558219
Classificazione	SCI013050
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Orbital Interactions In Chemistry; Contents; Preface; About the Authors; Chapter 1: Atomic and Molecular Orbitals; 1.1 Introduction; 1.2 Atomic Orbitals; 1.3 Molecular Orbitals; Problems; References; Chapter 2: Concepts of Bonding and Orbital Interaction; 2.1 Orbital Interaction Energy; 2.1.1 Degenerate Interaction; 2.1.2 Nondegenerate Interaction; 2.2 Molecular Orbital Coefficients; 2.2.1 Degenerate Interaction; 2.2.2 Nondegenerate Interaction; 2.3 The Two-Orbital Problem-Summary; 2.4 Electron Density Distribution; Problems; References; Chapter 3: Perturbational Molecular Orbital Theory 3.1 Introduction3.2 Intermolecular Perturbation; 3.3 Linear H3, HF, and the Three-Orbital Problem; 3.4 Degenerate Perturbation; Problems; References; Chapter 4: Symmetry; 4.1 Introduction; 4.2 Symmetry of Molecules; 4.3 Representations of Groups; 4.4 Symmetry Properties of Orbitals; 4.5 Symmetry-Adapted Wavefunctions; 4.6 Direct Products; 4.7 Symmetry Properties, Integrals, and the Noncrossing Rule; 4.8 Principles of Orbital Construction Using Symmetry Principles; 4.9 Symmetry Properties of Molecular Vibrations; Problems; References Chapter 5: Molecular Orbital Construction from Fragment Orbitals5.1 Introduction; 5.2 Triangular H3; 5.3 Rectangular and Square Planar H4; 5.4 Tetrahedral H4; 5.5 Linear H4; 5.6 Pentagonal H5 and Hexagonal H6; 5.7 Orbitals of Cyclic Systems; Problems; References; Chapter 6: Molecular Orbitals of Diatomic Molecules and Electronegativity Perturbation; 6.1 Introduction; 6.2 Orbital Hybridization; 6.3 Molecular Orbitals of Diatomic Molecules; 6.4 Electronegativity Perturbation; 6.5 Photoelectron Spectroscopy and Through-Bond Conjugation; Problems; References Chapter 7: Molecular Orbitals and Geometrical Perturbation7.1 Molecular Orbitals of AH2; 7.2 Geometrical Perturbation; 7.3 Walsh Diagrams; 7.4 Jahn-Teller Distortions; 7.4.1 First-Order Jahn-Teller Distortion; 7.4.2 Second-Order Jahn-Teller Distortion; 7.4.3 Three-Center Bonding; 7.5 Bond Orbitals and Photoelectron Spectra Of AH2 Molecules; Problems; References; Chapter 8: State Wavefunctions and State Energies; 8.1 Introduction; 8.2 The Molecular Hamiltonian and State Wavefunctions; 8.3 Fock Operator; 8.4 State Energy; 8.5 Excitation Energy; 8.6 Ionization Potential and Electron Affinity 8.7 Electron Density Distribution and Magnitudes of Coulomb and Exchange Repulsions8.8 Low versus High Spin States; 8.9 Electron-Electron Repulsion and Charged Species; 8.10 Configuration Interaction; 8.11 Toward More Quantitative Treatments; 8.12 The Density Functional Method; Problems; References; Chapter 9: Molecular Orbitals of Small Building Blocks; 9.1 Introduction; 9.2 The AH System; 9.3 Shapes of AH3 Systems; 9.4 π-Bonding Effects of Ligands; 9.5 The AH4 System; 9.6 The AHn Series-Some Generalizations; Problems; References; Chapter 10: Molecules with Two Heavy Atoms; 10.1 Introduction 10.2 A2H6 Systems
Record Nr.	UNINA-9910141639403321