Index
A
ab initio, 2–5, 175–373
ab initio applications, 281–372
ab initio calculations
details, 176–232
illustrated with protonated helium, 214
ACES (software), 578
acetone, radical cation, 24
actinides (actinoids), 547
activated complex, 18
activation barrier, 511
activation energy, 266, 292, 295–7, 299, 328,
401, 409, 420–1, 423, 436, 481, 483
active orbitals, 274
adiabatic connection method, 460, 464–5,
474, 479–80
Allinger, N.L., 47
allyl (propenyl) cation, radical, anion, 136
AM1, 434–8
AMBER (molecular mechanics
forcefield), 65
AM1/d, 409–10
amino acids, 522, 568
AMPAC (software), 578
anharmonicity, 10, 333
anharmonicity corrections, 333
antiaromaticity, 137, 141, 305, 308, 361
antisymmetric wavefunctions, 181, 183, 188,
256, 270
aromaticity
and H€uckel’s rule (4nþ2) rule, 137
and isodesmic equations, 308
and nucleus-independent chemical shift
(NICS), 361
and simple H€uckel method, 133–8, 144
aromatic stabilization energy (ASE), 306–9
aroms-in-molecules (AIM), 353–9, 426, 429,
446, 464, 487–491, 505–6, 509
Arrhenius activation energy, 292, 295, 297,
299, 328
Arrhenius, S., 94
atomic orbitals, 102–4, 120, 122, 124–5
atomic theory, 92–3
atomic units, 177–8, 224, 305, 354
atoms, existence, 6B
barriers
activation, 16
calculating reaction rates, 330, 423, 472,
476, 478, 482, 484
basis function, 120–7, 129–33, 136, 143, 146,
148, 151, 153, 155–9, 162–3, 166–7,
197–232
Gaussian, 214, 233
Slater, 214, 233–6, 238–9, 245, 395, 399,
405, 408
basis set, 120–1, 142–3, 152–5, 160, 164, 167,
195–6, 198–200, 205, 209, 214–15, 217,
222, 228, 230, 232–58, 260, 262, 264–5,
272–3, 275–81, 287, 304, 309–12, 320,
334–6, 343, 345, 351, 353, 361–2, 364,
393–5, 398–9, 404, 406, 410, 413, 429,
437, 447, 456–60, 463, 467–8, 470–2,
474–6, 478–85, 488, 492–3, 505, 507,
509–10, 523, 527, 539–40, 549, 553,
562–3, 577, 578, 581
and ab initio calculations, 195–6, 198–200,
205, 209, 214–15, 217, 222, 228, 230,
232–58, 260, 262, 264–5, 272–3,
275–81, 287, 304, 309–12, 320, 334–6,
343, 345, 351, 353, 361–2, 364
and density functional calculations, 447,
456–60, 463, 467–8, 470–2, 474–6,
478–485, 488, 492–3, 505, 507, 509–10
basis set superposition error (BSSE), 279–80655