Bonding through Code
portes grátis
Bonding through Code
Theoretical Models for Molecules and Materials
Fredrickson, Daniel C.
Taylor & Francis Ltd
08/2022
230
Mole
Inglês
9780367544874
15 a 20 dias
680
Descrição não disponível.
Contents
Acknowledgments, xi
About the Author, xiii
Chapter 1 ? The Postulates of Quantum Mechanics 1
Chapter 2 ? Atoms and Atomic Orbitals 23
INTRODUCTION 23
THE RADIAL WAVEFUNCTION 24
VISUALIZING ATOMIC ORBITALS WITH MATLAB: THE
ANGULAR WAVEFUNCTIONS 28
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 35
FOCUSING ON THE VALENCE ELECTRONS: SLATER-TYPE
ORBITALS 38
Chapter 3 ? Overlap between Atomic Orbitals 41
INTRODUCTION 41
PARAMETERS FOR SLATER-TYPE ORBITALS 41
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 42
VISUALIZING ISOSURFACES OF SLATER-TYPE ORBITALS 44
PROGRAMMING OVERLAP INTEGRALS IN MATLAB 47
EXERCISES FOR EXPLORING OVERLAP INTEGRALS 49
REFERENCES 53
Chapter 4 ? Introduction to Molecular Orbital Theory 55
INTRODUCTION 55
CONSTRUCTION OF THE HAMILTONIAN MATRIX 58
SOLVING FOR THE MOLECULAR ORBITALS 61
VISUALIZING ISOSURFACES OF MOS IN MATLAB 63
EXTENDED HUECKEL VS. SIMPLE HUECKEL 69
A SIMPLIFIED REPRESENTATION OF MOs IN MATLAB 72
REFERENCES 76
Chapter 5 ? The Molecular Orbitals of N2 77
INTRODUCTION 77
SOLVING THE GENERAL PROBLEM OF BUILDING THE
HAMILTONIAN 77
THE BRUTE FORCE SOLUTION OF THE MOs OF N2 84
SYMMETRIZED BASIS FUNCTIONS 85
Chapter 6 ? Heteronuclear Diatomic Molecules 93
INTRODUCTION 93
DRAWING MOLECULAR STRUCTURES 93
HeH: ELECTRONEGATIVITY PERTURBATION 97
HeH: INTERATOMIC INTERACTIONS AS A PERTURBATION 103
THE MOs OF CO AND CN? 106
Chapter 7 ? Symmetry Operations 109
INTRODUCTION 109
APPLYING SYMMETRY OPERATIONS IN MATLAB 109
THE IDENTITY OPERATION 112
INVERSION THROUGH A CENTRAL POINT 113
REFLECTIONS THROUGH A PLANE 114
ROTATIONS ABOUT AN AXIS 115
IMPROPER ROTATIONS 117
CREATING MORE COMPLICATED OPERATIONS 118
Chapter 8 ? Symmetry Groups 123
INTRODUCTION 123
PROPERTIES OF MATHEMATICAL GROUPS 123
DEMONSTRATION OF MATHEMATICAL GROUPS WITH
MATLAB 124
GENERATING OPERATIONS 128
APPLYING GROUP OPERATIONS 132
BUILDING THE MOLECULAR SYMMETRY GROUPS 135
Chapter 9 ? Group Theory and Basis Sets 139
INTRODUCTION 139
sp3 HYBRID ORBITALS OF H2O AS A BASIS FOR
REPRESENTING POINT GROUP SYMMETRY 139
BASIS SETS AS REPRESENTATIONS OF POINT GROUP
SYMMETRY 143
CHARACTERS OF A MATRIX REPRESENTATION 146
REDUCIBLE AND IRREDUCIBLE REPRESENTATIONS 147
REDUCTION OF REDUCIBLE REPRESENTATIONS 148
TRANSFORMATION OF BASIS SET TO IRREDUCIBLE
REPRESENTATIONS 151
Chapter 10 ? The MOs of H2O 153
INTRODUCTION 153
THE MOs OF H2O BY BRUTE FORCE 155
THE MOs OF H2O FROM SP3 HYBRID SYMMETRY
ADAPTED LINEAR COMBINATIONS (SALCs) 157
PERCEIVING LOCALIZED BONDING IN H2O 165
BONUS CODE: BETTER BALL-AND-STICK MODELS 166
Chapter 11 ? MOs of the Trigonal Planar Geometry 171
INTRODUCTION 171
CONSTRUCTION OF NH3 GEOMETRIES 171
MOs AT SPECIFIC GEOMETRIES 173
SALCs FOR THE TRIGONAL PLANAR GEOMETRY 175
BUILDING THE MO DIAGRAM FROM THE SALCs 182
Chapter 12 ? Walsh Diagrams and Molecular Shapes 185
INTRODUCTION 185
GEOMETRIES OF THE AL3 MOLECULE 185
CONSTRUCTING WALSH DIAGRAMS 186
Chapter 13 ? Getting Started with Transition Metals 191
INTRODUCTION 191
NORMALIZATION OF DOUBLE-ZETA FUNCTIONS 192
INCLUSION OF D ORBITALS INTO MATLAB FUNCTIONS 193
THE MOs OF AN OCTAHEDRAL COMPLEX WITH
?-LIGANDS; THE 18-ELECTRON RULE 200
Chapter 14 ? Translational Symmetry and Band Structures 205
INTRODUCTION 205
TRANSLATIONAL SYMMETRY AND BLOCH'S THEOREM 205
CONSTRUCTING SALCs 208
HAMILTONIAN MATRICES 209
A SIMPLE EXAMPLE: THE CHAIN OF H ATOMS 210
UNIQUE VALUES OF K: THE 1ST BRILLOUIN ZONE 212
BUILDING THE HAMILTONIAN MATRICES FOR PERIODIC
STRUCTURES 213
EXAMPLE: THE BAND STRUCTURE OF GRAPHENE 220
DETERMINING THE FERMI ENERGY FOR GRAPHENE 223
INDEX, 227
Acknowledgments, xi
About the Author, xiii
Chapter 1 ? The Postulates of Quantum Mechanics 1
Chapter 2 ? Atoms and Atomic Orbitals 23
INTRODUCTION 23
THE RADIAL WAVEFUNCTION 24
VISUALIZING ATOMIC ORBITALS WITH MATLAB: THE
ANGULAR WAVEFUNCTIONS 28
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 35
FOCUSING ON THE VALENCE ELECTRONS: SLATER-TYPE
ORBITALS 38
Chapter 3 ? Overlap between Atomic Orbitals 41
INTRODUCTION 41
PARAMETERS FOR SLATER-TYPE ORBITALS 41
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 42
VISUALIZING ISOSURFACES OF SLATER-TYPE ORBITALS 44
PROGRAMMING OVERLAP INTEGRALS IN MATLAB 47
EXERCISES FOR EXPLORING OVERLAP INTEGRALS 49
REFERENCES 53
Chapter 4 ? Introduction to Molecular Orbital Theory 55
INTRODUCTION 55
CONSTRUCTION OF THE HAMILTONIAN MATRIX 58
SOLVING FOR THE MOLECULAR ORBITALS 61
VISUALIZING ISOSURFACES OF MOS IN MATLAB 63
EXTENDED HUECKEL VS. SIMPLE HUECKEL 69
A SIMPLIFIED REPRESENTATION OF MOs IN MATLAB 72
REFERENCES 76
Chapter 5 ? The Molecular Orbitals of N2 77
INTRODUCTION 77
SOLVING THE GENERAL PROBLEM OF BUILDING THE
HAMILTONIAN 77
THE BRUTE FORCE SOLUTION OF THE MOs OF N2 84
SYMMETRIZED BASIS FUNCTIONS 85
Chapter 6 ? Heteronuclear Diatomic Molecules 93
INTRODUCTION 93
DRAWING MOLECULAR STRUCTURES 93
HeH: ELECTRONEGATIVITY PERTURBATION 97
HeH: INTERATOMIC INTERACTIONS AS A PERTURBATION 103
THE MOs OF CO AND CN? 106
Chapter 7 ? Symmetry Operations 109
INTRODUCTION 109
APPLYING SYMMETRY OPERATIONS IN MATLAB 109
THE IDENTITY OPERATION 112
INVERSION THROUGH A CENTRAL POINT 113
REFLECTIONS THROUGH A PLANE 114
ROTATIONS ABOUT AN AXIS 115
IMPROPER ROTATIONS 117
CREATING MORE COMPLICATED OPERATIONS 118
Chapter 8 ? Symmetry Groups 123
INTRODUCTION 123
PROPERTIES OF MATHEMATICAL GROUPS 123
DEMONSTRATION OF MATHEMATICAL GROUPS WITH
MATLAB 124
GENERATING OPERATIONS 128
APPLYING GROUP OPERATIONS 132
BUILDING THE MOLECULAR SYMMETRY GROUPS 135
Chapter 9 ? Group Theory and Basis Sets 139
INTRODUCTION 139
sp3 HYBRID ORBITALS OF H2O AS A BASIS FOR
REPRESENTING POINT GROUP SYMMETRY 139
BASIS SETS AS REPRESENTATIONS OF POINT GROUP
SYMMETRY 143
CHARACTERS OF A MATRIX REPRESENTATION 146
REDUCIBLE AND IRREDUCIBLE REPRESENTATIONS 147
REDUCTION OF REDUCIBLE REPRESENTATIONS 148
TRANSFORMATION OF BASIS SET TO IRREDUCIBLE
REPRESENTATIONS 151
Chapter 10 ? The MOs of H2O 153
INTRODUCTION 153
THE MOs OF H2O BY BRUTE FORCE 155
THE MOs OF H2O FROM SP3 HYBRID SYMMETRY
ADAPTED LINEAR COMBINATIONS (SALCs) 157
PERCEIVING LOCALIZED BONDING IN H2O 165
BONUS CODE: BETTER BALL-AND-STICK MODELS 166
Chapter 11 ? MOs of the Trigonal Planar Geometry 171
INTRODUCTION 171
CONSTRUCTION OF NH3 GEOMETRIES 171
MOs AT SPECIFIC GEOMETRIES 173
SALCs FOR THE TRIGONAL PLANAR GEOMETRY 175
BUILDING THE MO DIAGRAM FROM THE SALCs 182
Chapter 12 ? Walsh Diagrams and Molecular Shapes 185
INTRODUCTION 185
GEOMETRIES OF THE AL3 MOLECULE 185
CONSTRUCTING WALSH DIAGRAMS 186
Chapter 13 ? Getting Started with Transition Metals 191
INTRODUCTION 191
NORMALIZATION OF DOUBLE-ZETA FUNCTIONS 192
INCLUSION OF D ORBITALS INTO MATLAB FUNCTIONS 193
THE MOs OF AN OCTAHEDRAL COMPLEX WITH
?-LIGANDS; THE 18-ELECTRON RULE 200
Chapter 14 ? Translational Symmetry and Band Structures 205
INTRODUCTION 205
TRANSLATIONAL SYMMETRY AND BLOCH'S THEOREM 205
CONSTRUCTING SALCs 208
HAMILTONIAN MATRICES 209
A SIMPLE EXAMPLE: THE CHAIN OF H ATOMS 210
UNIQUE VALUES OF K: THE 1ST BRILLOUIN ZONE 212
BUILDING THE HAMILTONIAN MATRICES FOR PERIODIC
STRUCTURES 213
EXAMPLE: THE BAND STRUCTURE OF GRAPHENE 220
DETERMINING THE FERMI ENERGY FOR GRAPHENE 223
INDEX, 227
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Atomic Orbitals;Hamiltonian Matrix;Theoretical chemistry of inorganic molecules and materials;Irreducible Representation;Bonding in inorganic compounds and molecular symmetry;1s Orbitals;Matlab functions;MO Diagram;Hueckel program;Trigonal Planar Geometry;Molecular orbital concepts;Point Group;Basic quantum mechanics;STO;bonding models;T-shaped Geometries;MO Energy;materials chemistry;MATLAB Function;heteronuclear diatomic molecule;Hybrid Orbitals;quantum mechanical basis;Projection Operator Method;Bonding MO;Hamiltonian Matrix Elements;Symmetry Elements;Antibonding Levels;Homonuclear Diatomic Molecule;Character Table;MATLAB Code;Trigonal Pyramidal Geometry;Mirror Plane;Tetrahedral Molecule;Slater Type Orbitals;Transition Metal
Contents
Acknowledgments, xi
About the Author, xiii
Chapter 1 ? The Postulates of Quantum Mechanics 1
Chapter 2 ? Atoms and Atomic Orbitals 23
INTRODUCTION 23
THE RADIAL WAVEFUNCTION 24
VISUALIZING ATOMIC ORBITALS WITH MATLAB: THE
ANGULAR WAVEFUNCTIONS 28
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 35
FOCUSING ON THE VALENCE ELECTRONS: SLATER-TYPE
ORBITALS 38
Chapter 3 ? Overlap between Atomic Orbitals 41
INTRODUCTION 41
PARAMETERS FOR SLATER-TYPE ORBITALS 41
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 42
VISUALIZING ISOSURFACES OF SLATER-TYPE ORBITALS 44
PROGRAMMING OVERLAP INTEGRALS IN MATLAB 47
EXERCISES FOR EXPLORING OVERLAP INTEGRALS 49
REFERENCES 53
Chapter 4 ? Introduction to Molecular Orbital Theory 55
INTRODUCTION 55
CONSTRUCTION OF THE HAMILTONIAN MATRIX 58
SOLVING FOR THE MOLECULAR ORBITALS 61
VISUALIZING ISOSURFACES OF MOS IN MATLAB 63
EXTENDED HUECKEL VS. SIMPLE HUECKEL 69
A SIMPLIFIED REPRESENTATION OF MOs IN MATLAB 72
REFERENCES 76
Chapter 5 ? The Molecular Orbitals of N2 77
INTRODUCTION 77
SOLVING THE GENERAL PROBLEM OF BUILDING THE
HAMILTONIAN 77
THE BRUTE FORCE SOLUTION OF THE MOs OF N2 84
SYMMETRIZED BASIS FUNCTIONS 85
Chapter 6 ? Heteronuclear Diatomic Molecules 93
INTRODUCTION 93
DRAWING MOLECULAR STRUCTURES 93
HeH: ELECTRONEGATIVITY PERTURBATION 97
HeH: INTERATOMIC INTERACTIONS AS A PERTURBATION 103
THE MOs OF CO AND CN? 106
Chapter 7 ? Symmetry Operations 109
INTRODUCTION 109
APPLYING SYMMETRY OPERATIONS IN MATLAB 109
THE IDENTITY OPERATION 112
INVERSION THROUGH A CENTRAL POINT 113
REFLECTIONS THROUGH A PLANE 114
ROTATIONS ABOUT AN AXIS 115
IMPROPER ROTATIONS 117
CREATING MORE COMPLICATED OPERATIONS 118
Chapter 8 ? Symmetry Groups 123
INTRODUCTION 123
PROPERTIES OF MATHEMATICAL GROUPS 123
DEMONSTRATION OF MATHEMATICAL GROUPS WITH
MATLAB 124
GENERATING OPERATIONS 128
APPLYING GROUP OPERATIONS 132
BUILDING THE MOLECULAR SYMMETRY GROUPS 135
Chapter 9 ? Group Theory and Basis Sets 139
INTRODUCTION 139
sp3 HYBRID ORBITALS OF H2O AS A BASIS FOR
REPRESENTING POINT GROUP SYMMETRY 139
BASIS SETS AS REPRESENTATIONS OF POINT GROUP
SYMMETRY 143
CHARACTERS OF A MATRIX REPRESENTATION 146
REDUCIBLE AND IRREDUCIBLE REPRESENTATIONS 147
REDUCTION OF REDUCIBLE REPRESENTATIONS 148
TRANSFORMATION OF BASIS SET TO IRREDUCIBLE
REPRESENTATIONS 151
Chapter 10 ? The MOs of H2O 153
INTRODUCTION 153
THE MOs OF H2O BY BRUTE FORCE 155
THE MOs OF H2O FROM SP3 HYBRID SYMMETRY
ADAPTED LINEAR COMBINATIONS (SALCs) 157
PERCEIVING LOCALIZED BONDING IN H2O 165
BONUS CODE: BETTER BALL-AND-STICK MODELS 166
Chapter 11 ? MOs of the Trigonal Planar Geometry 171
INTRODUCTION 171
CONSTRUCTION OF NH3 GEOMETRIES 171
MOs AT SPECIFIC GEOMETRIES 173
SALCs FOR THE TRIGONAL PLANAR GEOMETRY 175
BUILDING THE MO DIAGRAM FROM THE SALCs 182
Chapter 12 ? Walsh Diagrams and Molecular Shapes 185
INTRODUCTION 185
GEOMETRIES OF THE AL3 MOLECULE 185
CONSTRUCTING WALSH DIAGRAMS 186
Chapter 13 ? Getting Started with Transition Metals 191
INTRODUCTION 191
NORMALIZATION OF DOUBLE-ZETA FUNCTIONS 192
INCLUSION OF D ORBITALS INTO MATLAB FUNCTIONS 193
THE MOs OF AN OCTAHEDRAL COMPLEX WITH
?-LIGANDS; THE 18-ELECTRON RULE 200
Chapter 14 ? Translational Symmetry and Band Structures 205
INTRODUCTION 205
TRANSLATIONAL SYMMETRY AND BLOCH'S THEOREM 205
CONSTRUCTING SALCs 208
HAMILTONIAN MATRICES 209
A SIMPLE EXAMPLE: THE CHAIN OF H ATOMS 210
UNIQUE VALUES OF K: THE 1ST BRILLOUIN ZONE 212
BUILDING THE HAMILTONIAN MATRICES FOR PERIODIC
STRUCTURES 213
EXAMPLE: THE BAND STRUCTURE OF GRAPHENE 220
DETERMINING THE FERMI ENERGY FOR GRAPHENE 223
INDEX, 227
Acknowledgments, xi
About the Author, xiii
Chapter 1 ? The Postulates of Quantum Mechanics 1
Chapter 2 ? Atoms and Atomic Orbitals 23
INTRODUCTION 23
THE RADIAL WAVEFUNCTION 24
VISUALIZING ATOMIC ORBITALS WITH MATLAB: THE
ANGULAR WAVEFUNCTIONS 28
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 35
FOCUSING ON THE VALENCE ELECTRONS: SLATER-TYPE
ORBITALS 38
Chapter 3 ? Overlap between Atomic Orbitals 41
INTRODUCTION 41
PARAMETERS FOR SLATER-TYPE ORBITALS 41
COMBINING THE RADIAL AND ANGULAR FUNCTIONS 42
VISUALIZING ISOSURFACES OF SLATER-TYPE ORBITALS 44
PROGRAMMING OVERLAP INTEGRALS IN MATLAB 47
EXERCISES FOR EXPLORING OVERLAP INTEGRALS 49
REFERENCES 53
Chapter 4 ? Introduction to Molecular Orbital Theory 55
INTRODUCTION 55
CONSTRUCTION OF THE HAMILTONIAN MATRIX 58
SOLVING FOR THE MOLECULAR ORBITALS 61
VISUALIZING ISOSURFACES OF MOS IN MATLAB 63
EXTENDED HUECKEL VS. SIMPLE HUECKEL 69
A SIMPLIFIED REPRESENTATION OF MOs IN MATLAB 72
REFERENCES 76
Chapter 5 ? The Molecular Orbitals of N2 77
INTRODUCTION 77
SOLVING THE GENERAL PROBLEM OF BUILDING THE
HAMILTONIAN 77
THE BRUTE FORCE SOLUTION OF THE MOs OF N2 84
SYMMETRIZED BASIS FUNCTIONS 85
Chapter 6 ? Heteronuclear Diatomic Molecules 93
INTRODUCTION 93
DRAWING MOLECULAR STRUCTURES 93
HeH: ELECTRONEGATIVITY PERTURBATION 97
HeH: INTERATOMIC INTERACTIONS AS A PERTURBATION 103
THE MOs OF CO AND CN? 106
Chapter 7 ? Symmetry Operations 109
INTRODUCTION 109
APPLYING SYMMETRY OPERATIONS IN MATLAB 109
THE IDENTITY OPERATION 112
INVERSION THROUGH A CENTRAL POINT 113
REFLECTIONS THROUGH A PLANE 114
ROTATIONS ABOUT AN AXIS 115
IMPROPER ROTATIONS 117
CREATING MORE COMPLICATED OPERATIONS 118
Chapter 8 ? Symmetry Groups 123
INTRODUCTION 123
PROPERTIES OF MATHEMATICAL GROUPS 123
DEMONSTRATION OF MATHEMATICAL GROUPS WITH
MATLAB 124
GENERATING OPERATIONS 128
APPLYING GROUP OPERATIONS 132
BUILDING THE MOLECULAR SYMMETRY GROUPS 135
Chapter 9 ? Group Theory and Basis Sets 139
INTRODUCTION 139
sp3 HYBRID ORBITALS OF H2O AS A BASIS FOR
REPRESENTING POINT GROUP SYMMETRY 139
BASIS SETS AS REPRESENTATIONS OF POINT GROUP
SYMMETRY 143
CHARACTERS OF A MATRIX REPRESENTATION 146
REDUCIBLE AND IRREDUCIBLE REPRESENTATIONS 147
REDUCTION OF REDUCIBLE REPRESENTATIONS 148
TRANSFORMATION OF BASIS SET TO IRREDUCIBLE
REPRESENTATIONS 151
Chapter 10 ? The MOs of H2O 153
INTRODUCTION 153
THE MOs OF H2O BY BRUTE FORCE 155
THE MOs OF H2O FROM SP3 HYBRID SYMMETRY
ADAPTED LINEAR COMBINATIONS (SALCs) 157
PERCEIVING LOCALIZED BONDING IN H2O 165
BONUS CODE: BETTER BALL-AND-STICK MODELS 166
Chapter 11 ? MOs of the Trigonal Planar Geometry 171
INTRODUCTION 171
CONSTRUCTION OF NH3 GEOMETRIES 171
MOs AT SPECIFIC GEOMETRIES 173
SALCs FOR THE TRIGONAL PLANAR GEOMETRY 175
BUILDING THE MO DIAGRAM FROM THE SALCs 182
Chapter 12 ? Walsh Diagrams and Molecular Shapes 185
INTRODUCTION 185
GEOMETRIES OF THE AL3 MOLECULE 185
CONSTRUCTING WALSH DIAGRAMS 186
Chapter 13 ? Getting Started with Transition Metals 191
INTRODUCTION 191
NORMALIZATION OF DOUBLE-ZETA FUNCTIONS 192
INCLUSION OF D ORBITALS INTO MATLAB FUNCTIONS 193
THE MOs OF AN OCTAHEDRAL COMPLEX WITH
?-LIGANDS; THE 18-ELECTRON RULE 200
Chapter 14 ? Translational Symmetry and Band Structures 205
INTRODUCTION 205
TRANSLATIONAL SYMMETRY AND BLOCH'S THEOREM 205
CONSTRUCTING SALCs 208
HAMILTONIAN MATRICES 209
A SIMPLE EXAMPLE: THE CHAIN OF H ATOMS 210
UNIQUE VALUES OF K: THE 1ST BRILLOUIN ZONE 212
BUILDING THE HAMILTONIAN MATRICES FOR PERIODIC
STRUCTURES 213
EXAMPLE: THE BAND STRUCTURE OF GRAPHENE 220
DETERMINING THE FERMI ENERGY FOR GRAPHENE 223
INDEX, 227
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Atomic Orbitals;Hamiltonian Matrix;Theoretical chemistry of inorganic molecules and materials;Irreducible Representation;Bonding in inorganic compounds and molecular symmetry;1s Orbitals;Matlab functions;MO Diagram;Hueckel program;Trigonal Planar Geometry;Molecular orbital concepts;Point Group;Basic quantum mechanics;STO;bonding models;T-shaped Geometries;MO Energy;materials chemistry;MATLAB Function;heteronuclear diatomic molecule;Hybrid Orbitals;quantum mechanical basis;Projection Operator Method;Bonding MO;Hamiltonian Matrix Elements;Symmetry Elements;Antibonding Levels;Homonuclear Diatomic Molecule;Character Table;MATLAB Code;Trigonal Pyramidal Geometry;Mirror Plane;Tetrahedral Molecule;Slater Type Orbitals;Transition Metal
