276
Index
Moments of inertia, 79, 81, 82, 92, 93, 99–
101, 127, 129, 132–134, 137, 140,
144, 146, 149, 150, 152–155, 159,
160
Morse equation, 57
MP2, 15, 31. See also Møller–Plesset perturbation theory
N
Natural Bond Orbital (NBO), 227
Non-covalent bond, 152
Nondynamical correlation, 18, 31
Non-linear least-squares, 233, 234
Normal mode, 105, 108, 110, 113, 114
Nuclear size, 43, 44, 73
O
Oblate top, 82, 84–86
Overtone, 110, 118, 120, 219
P
Pauli, 26, 39, 47, 211
Pauling scale, 207, 217, 224, 226
Perturbation-allowed transition, 86
Photomixing, 97
Planarity relations, centrifugal distortion,
89, 99
Planar molecule, 89, 98
Polarity, 207, 224
Potential energy function, 174, 178–182,
184, 187, 189, 190, 192, 193
Potential Energy Surface (PES), 27. See also
Force field
Principal inertial axes, 82
Principal moments of inertia, 82
Prolate top, 82, 84–88
Pseudo-diatomic approximation, 154
Q
Quadrupole coupling constant, 156, 157
Quantum Theory of Atoms In Molecules
(QTAIM), 41, 208, 210
R
Radial distribution function (or curve), 168,
173, 176, 178
Raman spectroscopy, 130
Random errors, 194
R c method, 137
Regularization parameters (or method), 193,
194
Relativistic correction, 44
Relativistic effects, 8, 10, 20, 25, 26
Ridge regression, 237
Rigid rotor approximation, 84
Rotational constant, 79, 83, 89–93, 127–132,
137, 141–146, 149–152, 154
Rovibrational correction, 79, 90, 91
Rovibrational interaction, 53
S
Schomaker-Stevenson formula, 207
Search mask, 265–268
Selection rule, 60, 85–88
Semi-empirical method, 37
Semiexperimental equilibrium structure,
136, 140, 145, 147, 151–153, 167,
195, 197–199
Simon, Parr, and Finlan (SPF) expansion, 58
Singular Value Decomposition (SVD), 236
Slater-Type atomic Orbitals (STO), 11, 12
SPCALC, 97
SPFIT, 97
Spherical top, 82
SpringerMaterials, 266, 269
S-reduction, 88, 89
Standard deviation, 234, 235, 237–239, 242–
249, 252, 253, 256–259, 261
Standard error, 235, 246
Stark-modulated spectrometer, 94
Structural formula, 265, 267, 269
Structure, 53–55, 58, 67–70, 72, 74–76, 127–
138, 140–159, 205–208, 211, 213,
214–218, 220–222, 227
adiabatic, 73
Born-Oppenheimer, 75, 127
effective (r 0 ), 54, 67, 132, 153, 154
equilibrium (r e ), 9, 53, 55, 58, 67, 74, 75,
127, 131–133, 140–146, 149–151, 153,
154, 157–160, 167, 176–179, 187, 188,
191, 192, 195–199, 219, 220
experimental, 67, 129, 132, 144, 153
experimental equilibrium, 128
from isolated stretching frequencies,
219, 220
mass-dependent (r m ), 137, 138, 141, 154
semiexperimental, 128, 136, 145, 148,
152, 158
substitution, 54, 68, 70, 133, 136, 220
Substitution structure, see Structure
Sum formula, 266, 267, 269
Symmetric top, 82, 84, 85, 87, 88
Index
Moments of inertia, 79, 81, 82, 92, 93, 99–
101, 127, 129, 132–134, 137, 140,
144, 146, 149, 150, 152–155, 159,
160
Morse equation, 57
MP2, 15, 31. See also Møller–Plesset perturbation theory
N
Natural Bond Orbital (NBO), 227
Non-covalent bond, 152
Nondynamical correlation, 18, 31
Non-linear least-squares, 233, 234
Normal mode, 105, 108, 110, 113, 114
Nuclear size, 43, 44, 73
O
Oblate top, 82, 84–86
Overtone, 110, 118, 120, 219
P
Pauli, 26, 39, 47, 211
Pauling scale, 207, 217, 224, 226
Perturbation-allowed transition, 86
Photomixing, 97
Planarity relations, centrifugal distortion,
89, 99
Planar molecule, 89, 98
Polarity, 207, 224
Potential energy function, 174, 178–182,
184, 187, 189, 190, 192, 193
Potential Energy Surface (PES), 27. See also
Force field
Principal inertial axes, 82
Principal moments of inertia, 82
Prolate top, 82, 84–88
Pseudo-diatomic approximation, 154
Q
Quadrupole coupling constant, 156, 157
Quantum Theory of Atoms In Molecules
(QTAIM), 41, 208, 210
R
Radial distribution function (or curve), 168,
173, 176, 178
Raman spectroscopy, 130
Random errors, 194
R c method, 137
Regularization parameters (or method), 193,
194
Relativistic correction, 44
Relativistic effects, 8, 10, 20, 25, 26
Ridge regression, 237
Rigid rotor approximation, 84
Rotational constant, 79, 83, 89–93, 127–132,
137, 141–146, 149–152, 154
Rovibrational correction, 79, 90, 91
Rovibrational interaction, 53
S
Schomaker-Stevenson formula, 207
Search mask, 265–268
Selection rule, 60, 85–88
Semi-empirical method, 37
Semiexperimental equilibrium structure,
136, 140, 145, 147, 151–153, 167,
195, 197–199
Simon, Parr, and Finlan (SPF) expansion, 58
Singular Value Decomposition (SVD), 236
Slater-Type atomic Orbitals (STO), 11, 12
SPCALC, 97
SPFIT, 97
Spherical top, 82
SpringerMaterials, 266, 269
S-reduction, 88, 89
Standard deviation, 234, 235, 237–239, 242–
249, 252, 253, 256–259, 261
Standard error, 235, 246
Stark-modulated spectrometer, 94
Structural formula, 265, 267, 269
Structure, 53–55, 58, 67–70, 72, 74–76, 127–
138, 140–159, 205–208, 211, 213,
214–218, 220–222, 227
adiabatic, 73
Born-Oppenheimer, 75, 127
effective (r 0 ), 54, 67, 132, 153, 154
equilibrium (r e ), 9, 53, 55, 58, 67, 74, 75,
127, 131–133, 140–146, 149–151, 153,
154, 157–160, 167, 176–179, 187, 188,
191, 192, 195–199, 219, 220
experimental, 67, 129, 132, 144, 153
experimental equilibrium, 128
from isolated stretching frequencies,
219, 220
mass-dependent (r m ), 137, 138, 141, 154
semiexperimental, 128, 136, 145, 148,
152, 158
substitution, 54, 68, 70, 133, 136, 220
Substitution structure, see Structure
Sum formula, 266, 267, 269
Symmetric top, 82, 84, 85, 87, 88