Index
275
Force field, 35, 36, 38, 40, 116, 117, 122–
124, 129, 130, 144–146, 151, 153,
154, 158, 159
anharmonic, 36, 37, 124, 145
central, 124
cubic, 37, 146, 151, 154
harmonic, 36, 116, 130
quartic, 37
valence-bond, 123
Fourier transformation, 168, 173
Fourier Transform Microwave Spectroscopy
(FTMW), 95, 96
Fourier transform technique, 94, 97
Frequency multiplication, 97
Fundamental level, 110
G
Gas-phase electron diffraction, 167, 169,
170, 176–178, 186, 197
Gaussian-Type atomic Orbitals (GTO), 12
Gauss-Markov conditions, 234
Gauss-Newton, 237
Gravitational forces, 8, 43
Ground State Combination Differences
(GSCD), 130
Ground state rotational constant, 128–131,
141, 144, 146, 155
H
Harmonic approximation, 174, 179, 180,
184, 188
Harmonic oscillator, 55–57
Harmonic term, 184
Harmonic vibrational correction, 184, 185,
199
Hartree, 9, 11, 26, 34
Hartree-Fock (HF) method, 10, 13–17, 22,
23, 26, 28, 33, 34
Hill system, 266, 267
Hooke’s law, 38, 63
Huber weight, 246
I
Identification data, 266
Image plate, 169–171, 195
Induced forces, see Debye forces
Inelastic electron scattering, 172
Infrared spectroscopy, 131
Inorganic crystal structure database, 265
Isolated stretching, 219, 220
Iteratively reweighted least-squares method,
234, 238, 245
J
Jackknifed residual, 244
Jacobian, 235, 236, 241, 248
3 J-coupling constant, 221, 222
K
Karplus equation, 221
Keesom forces, 45
Kinematic anharmonicity, 184
Kraitchman’s equations, 133, 135, 149, 152,
153, 160
L
Large-amplitude motion, 188–192, 195, 199
Least-squares analysis, 179, 182, 190
Lennard-Jones potential, 39, 45, 47
Levenberg-Marquardt, 237
Leverage, 243–246
Ligand Close-Packing (LCP), 205, 215, 218,
223
Ligand radius, 206, 216, 218
Linear molecule, 82, 87, 93, 97
London dispersion forces, 39, 46
Lone pair, 211–215, 218
Loop method, 86
M
Mass-dependent structure, 137, 141, 154
Mean vibrational amplitudes, 174, 176
Median Absolute Deviations (MAD), 245
Merged fit, 234, 247, 250, 251, 253
Mixed regression, 233, 234, 238, 244, 247,
249
MOGADOC database, 265–270
Molecular electron scattering intensity, 175,
177, 179, 183, 191, 192
Molecular Hamiltonian, 7, 8
Molecular mechanics, 7, 8, 38, 40, 41
Molecular point group, 112
Molecular rotational g-factor (gJ), 54, 66, 92
Molecular structure, 167–169, 173, 179,
180, 184–186, 191, 192, 196, 197
Molecular structure editor, 267, 270
Molecular symmetry, 105, 110, 113
Møller–Plesset perturbation theory, 13, 14
MP2, 14
275
Force field, 35, 36, 38, 40, 116, 117, 122–
124, 129, 130, 144–146, 151, 153,
154, 158, 159
anharmonic, 36, 37, 124, 145
central, 124
cubic, 37, 146, 151, 154
harmonic, 36, 116, 130
quartic, 37
valence-bond, 123
Fourier transformation, 168, 173
Fourier Transform Microwave Spectroscopy
(FTMW), 95, 96
Fourier transform technique, 94, 97
Frequency multiplication, 97
Fundamental level, 110
G
Gas-phase electron diffraction, 167, 169,
170, 176–178, 186, 197
Gaussian-Type atomic Orbitals (GTO), 12
Gauss-Markov conditions, 234
Gauss-Newton, 237
Gravitational forces, 8, 43
Ground State Combination Differences
(GSCD), 130
Ground state rotational constant, 128–131,
141, 144, 146, 155
H
Harmonic approximation, 174, 179, 180,
184, 188
Harmonic oscillator, 55–57
Harmonic term, 184
Harmonic vibrational correction, 184, 185,
199
Hartree, 9, 11, 26, 34
Hartree-Fock (HF) method, 10, 13–17, 22,
23, 26, 28, 33, 34
Hill system, 266, 267
Hooke’s law, 38, 63
Huber weight, 246
I
Identification data, 266
Image plate, 169–171, 195
Induced forces, see Debye forces
Inelastic electron scattering, 172
Infrared spectroscopy, 131
Inorganic crystal structure database, 265
Isolated stretching, 219, 220
Iteratively reweighted least-squares method,
234, 238, 245
J
Jackknifed residual, 244
Jacobian, 235, 236, 241, 248
3 J-coupling constant, 221, 222
K
Karplus equation, 221
Keesom forces, 45
Kinematic anharmonicity, 184
Kraitchman’s equations, 133, 135, 149, 152,
153, 160
L
Large-amplitude motion, 188–192, 195, 199
Least-squares analysis, 179, 182, 190
Lennard-Jones potential, 39, 45, 47
Levenberg-Marquardt, 237
Leverage, 243–246
Ligand Close-Packing (LCP), 205, 215, 218,
223
Ligand radius, 206, 216, 218
Linear molecule, 82, 87, 93, 97
London dispersion forces, 39, 46
Lone pair, 211–215, 218
Loop method, 86
M
Mass-dependent structure, 137, 141, 154
Mean vibrational amplitudes, 174, 176
Median Absolute Deviations (MAD), 245
Merged fit, 234, 247, 250, 251, 253
Mixed regression, 233, 234, 238, 244, 247,
249
MOGADOC database, 265–270
Molecular electron scattering intensity, 175,
177, 179, 183, 191, 192
Molecular Hamiltonian, 7, 8
Molecular mechanics, 7, 8, 38, 40, 41
Molecular point group, 112
Molecular rotational g-factor (gJ), 54, 66, 92
Molecular structure, 167–169, 173, 179,
180, 184–186, 191, 192, 196, 197
Molecular structure editor, 267, 270
Molecular symmetry, 105, 110, 113
Møller–Plesset perturbation theory, 13, 14
MP2, 14