274
Index
Centrifugal distortion, 54, 55, 63, 64, 79, 85,
88, 89, 93, 98, 99, 186–188
Chemical abstracts database, 265
Chirped-pulse technique, 96
Chutjian’s equations, 161
Classification of vibrational modes, 113
Collinearity, 252
Combination level, 110
Combined analysis, 186, 191, 193, 194
Combined QM/MM methods, 7, 8, 40, 41
Condition number, 239–243, 247–250, 253
Confidence interval, 236
Configuration Interaction (CI), 13–15
Coordinates, 105, 106, 108, 109, 113, 119,
122, 123
Cartesian, 80, 93
dimensionless normal, 119
internal, 92, 93
mass-weighted Cartesian, 108, 119
normal, 93
Core correlation, 17, 20–22, 29
Coriolis interaction, 105, 115–118, 131, 141,
144, 158
Correlated least-squares, 234, 250, 251, 257
Correlation-consistent basis set, 19. See also
Basis set
Correlation energy, 13, 14, 34
Correlation matrix, 236
Coulomb electrostatic forces, 8
Coulomb Hamiltonian, 8
Coupled-Cluster (CC), 15, 21, 22, 32, 35, 36
CCSD, 15–18, 31, 32
CCSD(T), 13, 15–18, 21–25, 28–32, 35
CCSDT(Q), 17
CCSDTQ, 15–18, 28
Covalent radius, 42, 206, 208, 209, 225
Cubic force constant, see Force field
Cumulant-moment method, 182, 183, 185
Curvilinear coordinate, 187, 189
Cusp, 12, 22, 24
D
Damping factor, 237
Darling-Dennison resonance, 120
Debye forces, 46
Degenerate vibration, 87
Density Functional Theory (DFT), 13, 32,
34, 36, 146
Determinable constants, 89, 130
DFFITS, 244
Diagnostic, 233, 234, 238, 240, 243, 244,
255
Diagonal BO Correction (DBOC), see Adiabatic correction
Difference in Betas (DFBETAS), 243, 244
Diffuse functions, 11, 19–23, 28, 29
Dihedral angle, 221
Dipole-dipole interaction, see Keesom
forces
Direction cosine, 156
Direct Potential Fit (DPF), 74
Dispersion forces, see London dispersion
forces
Double-hybrid density functional, 34
Double resonance, 95
Dummy atom, 233
Dunham correction, 71
Dunham expansion, 57, 65, 70
Dynamic correlation, 14, 15, 33
E
Effective structure, see Structure
Ehrenfest’s theorem, 62
Elastic electron scattering, 171
Electron diffraction apparatus, 170, 171
Electron diffraction experiment, 167–170
Electronegativity, 206–208, 214–217, 222,
224–229
Electronic correction, 66, 67, 73, 79, 91, 92
Electronic correlation, see Correlation
energy
Electron scattering intensity (or theory), 168,
170–172, 174–177, 179, 182, 183,
191, 192
Electrostatic forces, see Keesom forces
Empirical correlations, 205, 218
Energy of dissociation, 57
Equilibrium structure, see Structure
Experimental background, 175
Experimental equilibrium structure, see
Structure
Explicitely correlated methods, 24, 28
Extrapolation method, 150
Extrapolation to Complete Basis Set (CBS),
23, 28
F
Fermi resonance, 120–122, 131, 142
Field shift, 73, 74
Force constant, 54, 55, 57, 65, 74, 129,
155, 179–182, 184, 186–188, 190,
218–220, 222. See also Force field
Index
Centrifugal distortion, 54, 55, 63, 64, 79, 85,
88, 89, 93, 98, 99, 186–188
Chemical abstracts database, 265
Chirped-pulse technique, 96
Chutjian’s equations, 161
Classification of vibrational modes, 113
Collinearity, 252
Combination level, 110
Combined analysis, 186, 191, 193, 194
Combined QM/MM methods, 7, 8, 40, 41
Condition number, 239–243, 247–250, 253
Confidence interval, 236
Configuration Interaction (CI), 13–15
Coordinates, 105, 106, 108, 109, 113, 119,
122, 123
Cartesian, 80, 93
dimensionless normal, 119
internal, 92, 93
mass-weighted Cartesian, 108, 119
normal, 93
Core correlation, 17, 20–22, 29
Coriolis interaction, 105, 115–118, 131, 141,
144, 158
Correlated least-squares, 234, 250, 251, 257
Correlation-consistent basis set, 19. See also
Basis set
Correlation energy, 13, 14, 34
Correlation matrix, 236
Coulomb electrostatic forces, 8
Coulomb Hamiltonian, 8
Coupled-Cluster (CC), 15, 21, 22, 32, 35, 36
CCSD, 15–18, 31, 32
CCSD(T), 13, 15–18, 21–25, 28–32, 35
CCSDT(Q), 17
CCSDTQ, 15–18, 28
Covalent radius, 42, 206, 208, 209, 225
Cubic force constant, see Force field
Cumulant-moment method, 182, 183, 185
Curvilinear coordinate, 187, 189
Cusp, 12, 22, 24
D
Damping factor, 237
Darling-Dennison resonance, 120
Debye forces, 46
Degenerate vibration, 87
Density Functional Theory (DFT), 13, 32,
34, 36, 146
Determinable constants, 89, 130
DFFITS, 244
Diagnostic, 233, 234, 238, 240, 243, 244,
255
Diagonal BO Correction (DBOC), see Adiabatic correction
Difference in Betas (DFBETAS), 243, 244
Diffuse functions, 11, 19–23, 28, 29
Dihedral angle, 221
Dipole-dipole interaction, see Keesom
forces
Direction cosine, 156
Direct Potential Fit (DPF), 74
Dispersion forces, see London dispersion
forces
Double-hybrid density functional, 34
Double resonance, 95
Dummy atom, 233
Dunham correction, 71
Dunham expansion, 57, 65, 70
Dynamic correlation, 14, 15, 33
E
Effective structure, see Structure
Ehrenfest’s theorem, 62
Elastic electron scattering, 171
Electron diffraction apparatus, 170, 171
Electron diffraction experiment, 167–170
Electronegativity, 206–208, 214–217, 222,
224–229
Electronic correction, 66, 67, 73, 79, 91, 92
Electronic correlation, see Correlation
energy
Electron scattering intensity (or theory), 168,
170–172, 174–177, 179, 182, 183,
191, 192
Electrostatic forces, see Keesom forces
Empirical correlations, 205, 218
Energy of dissociation, 57
Equilibrium structure, see Structure
Experimental background, 175
Experimental equilibrium structure, see
Structure
Explicitely correlated methods, 24, 28
Extrapolation method, 150
Extrapolation to Complete Basis Set (CBS),
23, 28
F
Fermi resonance, 120–122, 131, 142
Field shift, 73, 74
Force constant, 54, 55, 57, 65, 74, 129,
155, 179–182, 184, 186–188, 190,
218–220, 222. See also Force field