MNDOC, 403, 407, 408, 417, 418, 421, 423
MNDO/d, 403, 407–9, 420
model chemistry, 320, 535–9, 547
MOLCAS (software), 579–80
molecular dynamics, 60, 65–6, 79
molecular mechanics, 2–5, 45–79
molecular mechanics, examples of use, 2, 5
molecular modelling, 1
molecular orbitals, 102, 104, 115, 116, 118,
119, 126, 130–2, 134, 136, 146, 152,
156, 158, 166
Møller-Plesset (MP), (MP2, MP3, MP4, MP5)
calculations, 261–9
Møller-Plesset method, 258, 264, 269
MOLPRO (software), 579–80
Momec3, molecular mechanics for transition
metals, 551
momentum, relation to wavelength, 98–9, 166
Monte Carlo methods, 66
MOPAC2000, 409
MOPAC2002, 410
MOPAC2009, 409, 411
MOPAC (software), 409, 580
MP2 and fluoro- and
difluorodiazomethane, 267
MRSCF.Seemultireference SCF
Mulliken, R., 101, 119
multiconfiguration SCF (MCSCF), 273–4,
278, 539
multidimensional potential energy surfaces,
12–13, 28
multiplicity, 215, 217, 230, 342
multireference, 258, 274, 579
M06-2X, 467, 484
N
N 6 , 566
N 5 anion, 566
NBO localization, 541, 542, 544, 546
N 5 cation, 566
neglect of diatomic differential overlap
(NDDO), 397, 399, 400–12, 424, 435–7
neglect of differential overlap (NDO), 397, 409
NF 5 , 564
NICS.Seenucleus-independent chemical shift
nitrogen, pentacoordinated, 564
nitrogen pentafluoride, 561, 564
NMR, 359–64, 366, 371, 373, 431, 491–509,
511
nodes in molecular orbitals, 122, 133–4
nonlocal, 457, 460, 462, 463, 465–7, 511
normalized, 114, 115, 126, 151, 161, 163
normal-mode frequencies, 30–3
normal-mode vibrations, 30–6, 40
nuclear atom, 86, 92–4, 165
nucleophile, nucleophilic, nucleophilicity, 1, 2,
4, 370, 436, 504–9
nucleus-independent chemical shift (NICS),
361, 571–2
numerical basis function, 463O
OH radical, and amino acids, 568
OPBE functional, 493
open-shell, 232, 272, 291, 535, 547
operator, 100, 109, 110, 112, 118, 119, 121,
124, 166
Oppenheimer, R., 22
optimization, geometry, 23–30, 33, 35, 36, 39
OPTX functional, 493
OPW91 functional, 493
orbital
molecular, 102, 104, 115, 116, 118, 119,
126, 130–2, 134, 136, 146, 152, 156,
158, 166, 176, 179, 180, 182–4, 189,
192, 194, 195, 206, 232, 242, 244, 291,
292, 339, 362, 370–1, 373, 391, 400,
406, 433, 434, 446, 447, 455, 459, 471,
491, 495–7, 511, 539, 544, 553
molecular, localized, 184, 269, 540–2,
544, 546
spatial, 181–8, 192, 194, 196, 198–201,
203, 232, 261, 270, 272–3, 373
spin, 178, 180–8, 194, 196, 201, 203, 215,
232, 258, 270–4, 287, 311, 373
orthogonal, 112, 114–6, 126, 148, 156–9,
162–4, 167
orthogonal diagonalizability, 116
orthogonalization of the Fock matrix, 126, 156,
158, 159, 162, 164, 167
orthogonalizing matrix, 157–9, 162
orthogonene, 546
orthonormal, 114, 115, 126, 132, 151, 152, 156,
162
Ostwald, W., 92, 93
overlap matrix, 125, 152, 153, 156, 159–61,
163, 166, 167, 204–6, 216, 220, 345,
348, 394–7, 399, 404, 457
oxiren, 251, 253, 254, 307, 308, 407, 408,
561–4
ozone, 14–16, 25, 289, 291, 327P
PacMan, 467
paradigms, 5
parameterization, 3, 5, 7Index 661