Index
A
Accuracy, 7, 14–16, 20, 24, 28, 29, 31, 37,
40, 53, 65, 73, 75, 76, 131, 132, 134–
137, 143, 144, 146, 149, 153, 157,
158, 160, 233, 234, 239, 241, 249,
256, 258, 260, 261
Adiabatic, 72
Adiabatic correction, 27
Allred-Rochow scale, 208, 225, 226, 229
Angular momentum, 82–84, 87, 91
rotational, 83, 84, 87, 88
vibrational, 87
Anharmonic approximation, 174, 180, 199
Anharmonic force field, see Force field
Anharmonicity, 118, 119
Anharmonicity constant, 54, 55, 59, 65, 119
Anharmonic oscillator, 57, 58
Anharmonic resonance, 105, 118, 122, 142,
145, 158, 234, 259
Anharmonic term, 184, 187
Anharmonic vibrational corrections, 184,
185, 187, 198, 199
A-reduction, 88, 89
Asymmetric top, 82, 89, 99
Atomic charge, 42
Atomic unit of energy, see Hartree
Atomic unit of length, see Bohr
Autocorrelation of the errors, 254, 255
Atom In Molecule (AIM), 41, 227. See
also Quantum Theory of Atoms in
Molecules (QTAIM)
Axial rotational constant, 86
Axis of symmetry, 83
B
Badger rule, 65, 218
Balle-Flygare spectrometer, 95, 96
Basis set, 11–13, 15–24, 28, 29, 31, 32, 34,
35
atomic natural orbital (ANO), 20
correlation-consistent (cc-pVnZ), 19, 20
Basis set convergence error, 31
B e , equilibrium rotational constant, 62, 71,
127, 128, 142, 144, 146
B 0 , ground state rotational constant, 62, 67,
68
Bias, 237, 241, 246–248
Biweight, 246, 260
Bohr, 9, 44
Bond critical point, 41, 42, 208, 210, 216
Bond ellipticity, 42
Bonding pair, 211, 213, 215
Bond length, 131–133, 135, 137, 140, 142,
144, 149, 150, 152, 158, 205, 206,
208, 213, 215–220, 222–224
Bond order, 41, 206, 208
Bond radius, 42
Born-Oppenheimer approximation, 9, 26
Born-Oppenheimer Breakdown (BOB), 72,
74, 76
Born-Oppenheimer breakdown parameter,
54, 72, 74
C
Cambridge structural database, 265
Cardinal number, 19, 20, 24
CCSD(T), 15. See also Coupled-Cluster
(CC)
Centrifugal correction, 89, 98, 131
© Springer Nature Switzerland AG 2020
J. Demaison and N. Vogt, Accurate Structure Determination of Free
Molecules, Lecture Notes in Chemistry 105,
https://doi.org/10.1007/978-3-030-60492-9
273
A
Accuracy, 7, 14–16, 20, 24, 28, 29, 31, 37,
40, 53, 65, 73, 75, 76, 131, 132, 134–
137, 143, 144, 146, 149, 153, 157,
158, 160, 233, 234, 239, 241, 249,
256, 258, 260, 261
Adiabatic, 72
Adiabatic correction, 27
Allred-Rochow scale, 208, 225, 226, 229
Angular momentum, 82–84, 87, 91
rotational, 83, 84, 87, 88
vibrational, 87
Anharmonic approximation, 174, 180, 199
Anharmonic force field, see Force field
Anharmonicity, 118, 119
Anharmonicity constant, 54, 55, 59, 65, 119
Anharmonic oscillator, 57, 58
Anharmonic resonance, 105, 118, 122, 142,
145, 158, 234, 259
Anharmonic term, 184, 187
Anharmonic vibrational corrections, 184,
185, 187, 198, 199
A-reduction, 88, 89
Asymmetric top, 82, 89, 99
Atomic charge, 42
Atomic unit of energy, see Hartree
Atomic unit of length, see Bohr
Autocorrelation of the errors, 254, 255
Atom In Molecule (AIM), 41, 227. See
also Quantum Theory of Atoms in
Molecules (QTAIM)
Axial rotational constant, 86
Axis of symmetry, 83
B
Badger rule, 65, 218
Balle-Flygare spectrometer, 95, 96
Basis set, 11–13, 15–24, 28, 29, 31, 32, 34,
35
atomic natural orbital (ANO), 20
correlation-consistent (cc-pVnZ), 19, 20
Basis set convergence error, 31
B e , equilibrium rotational constant, 62, 71,
127, 128, 142, 144, 146
B 0 , ground state rotational constant, 62, 67,
68
Bias, 237, 241, 246–248
Biweight, 246, 260
Bohr, 9, 44
Bond critical point, 41, 42, 208, 210, 216
Bond ellipticity, 42
Bonding pair, 211, 213, 215
Bond length, 131–133, 135, 137, 140, 142,
144, 149, 150, 152, 158, 205, 206,
208, 213, 215–220, 222–224
Bond order, 41, 206, 208
Bond radius, 42
Born-Oppenheimer approximation, 9, 26
Born-Oppenheimer Breakdown (BOB), 72,
74, 76
Born-Oppenheimer breakdown parameter,
54, 72, 74
C
Cambridge structural database, 265
Cardinal number, 19, 20, 24
CCSD(T), 15. See also Coupled-Cluster
(CC)
Centrifugal correction, 89, 98, 131
© Springer Nature Switzerland AG 2020
J. Demaison and N. Vogt, Accurate Structure Determination of Free
Molecules, Lecture Notes in Chemistry 105,
https://doi.org/10.1007/978-3-030-60492-9
273