Linked e-resources
Details
Table of Contents
Intro
Foreword
Preface
Contents
Acronyms
Part I Multiconfigurational Ab Initio Embedded-Cluster Methods for Luminescent Materials
1 Quantum Chemistry Methods
1.1 Crowded Manifolds of Local Excited States of Luminescent
1.2 Embedded-Cluster Approximation for Local Properties of Materials
1.2.1 Self-Consistent Embedded Ions (SCEI) Calculations
1.2.2 Relaxation and Polarization of the Cluster Environment
1.3 Relativistic Effects for Lanthanides and Other Heavy Elements
1.3.1 Douglas-Kroll-Hess Relativistic Hamiltonian
1.3.2 Spin-Orbit Coupling Hamiltonian
1.4 Electron Correlation for Rich and Crowded Manifolds of Excited States
1.4.1 Static Correlation and Multiconfigurational Expansions: CASSCF and RASSCF
1.4.2 Static Plus Dynamic Correlation and Multi-references: CASPT2 and RASPT2
1.5 Electron Correlation and Spin-Orbit Coupling Together: RASSI-SO
References
2 Feasibility and Accuracy: Criteria and Choices
2.1 Gaussian Basis Sets
2.1.1 Orthogonalization Functions
2.1.2 Interstitial Functions
2.2 Host Embedding Potentials
2.3 Multiconfigurational Expansions of Many-Electron Wave Functions
2.3.1 Restricting Spin Multiplicities of the Wave Functions
2.3.2 Criteria to Define the Restricted Active Space and the Target States in SA-RASSCF Calculations
2.4 Double-Shell Effect in Lanthanides: 4f Radial Correlation
References
3 Calculations of Local Properties of Luminescent Materials
3.1 Potential Energy Surfaces and Curves
3.1.1 Ground and Excited State Local Structures and Vibrations
3.1.2 State Energy Differences and Potential Energy Crossings
3.2 Oscillator Strengths and Spontaneous Emission Lifetimes
3.3 Absorption and Emission Spectra Profiles
4.3.2 Symmetry of Molecular Orbitals
4.3.3 Active Space
4.3.4 Spin-Free Roots
4.3.5 Spin-Orbit Coupling
References
5 Configuration Coordinate Energy Diagrams of Optically Active Sites in BaF2
5.1 The Project Directory
5.2 4f1 and 5d1 States of Ce3+ and 4f0 State of Ce4+ in BaF2
5.2.1 Calculating One- and Two-Electron Integrals with seward
5.2.2 Obtaining Good Initial Orbitals for Multireference Wave Function Calculations
5.2.3 Performing CASSCF Calculations
5.2.4 Performing Multi-State CASPT2 Calculations
5.2.5 Performing RASSI-Spin-Orbit Calculations
Foreword
Preface
Contents
Acronyms
Part I Multiconfigurational Ab Initio Embedded-Cluster Methods for Luminescent Materials
1 Quantum Chemistry Methods
1.1 Crowded Manifolds of Local Excited States of Luminescent
1.2 Embedded-Cluster Approximation for Local Properties of Materials
1.2.1 Self-Consistent Embedded Ions (SCEI) Calculations
1.2.2 Relaxation and Polarization of the Cluster Environment
1.3 Relativistic Effects for Lanthanides and Other Heavy Elements
1.3.1 Douglas-Kroll-Hess Relativistic Hamiltonian
1.3.2 Spin-Orbit Coupling Hamiltonian
1.4 Electron Correlation for Rich and Crowded Manifolds of Excited States
1.4.1 Static Correlation and Multiconfigurational Expansions: CASSCF and RASSCF
1.4.2 Static Plus Dynamic Correlation and Multi-references: CASPT2 and RASPT2
1.5 Electron Correlation and Spin-Orbit Coupling Together: RASSI-SO
References
2 Feasibility and Accuracy: Criteria and Choices
2.1 Gaussian Basis Sets
2.1.1 Orthogonalization Functions
2.1.2 Interstitial Functions
2.2 Host Embedding Potentials
2.3 Multiconfigurational Expansions of Many-Electron Wave Functions
2.3.1 Restricting Spin Multiplicities of the Wave Functions
2.3.2 Criteria to Define the Restricted Active Space and the Target States in SA-RASSCF Calculations
2.4 Double-Shell Effect in Lanthanides: 4f Radial Correlation
References
3 Calculations of Local Properties of Luminescent Materials
3.1 Potential Energy Surfaces and Curves
3.1.1 Ground and Excited State Local Structures and Vibrations
3.1.2 State Energy Differences and Potential Energy Crossings
3.2 Oscillator Strengths and Spontaneous Emission Lifetimes
3.3 Absorption and Emission Spectra Profiles
4.3.2 Symmetry of Molecular Orbitals
4.3.3 Active Space
4.3.4 Spin-Free Roots
4.3.5 Spin-Orbit Coupling
References
5 Configuration Coordinate Energy Diagrams of Optically Active Sites in BaF2
5.1 The Project Directory
5.2 4f1 and 5d1 States of Ce3+ and 4f0 State of Ce4+ in BaF2
5.2.1 Calculating One- and Two-Electron Integrals with seward
5.2.2 Obtaining Good Initial Orbitals for Multireference Wave Function Calculations
5.2.3 Performing CASSCF Calculations
5.2.4 Performing Multi-State CASPT2 Calculations
5.2.5 Performing RASSI-Spin-Orbit Calculations