enthalpy (heat) of formation, 313–23, 332,
401–3, 406, 409–11, 419, 420,
436, 481
entropy, 292, 293, 295, 296, 298, 300, 301,
320, 323
enzyme, 2–5
E2 reaction, microsolvation/explicit solvation,
523–4, 534
ethene, rotation barrier, 535, 546, 549
ethenol, 267, 300, 326, 328, 378, 418, 429, 441,
474, 478, 481, 483, 514
exchange-correlation energy functional, 453,
455, 456, 459–67, 510, 511
exchange integral, 188, 196, 261, 464
explicit solvation, 523, 534, 553
extended H€uckel method (EHM), 86, 124, 129,
133, 145, 152–65, 167
applications, 163–4, 167
illustrated with protonated helium, 160–3
Eyring equation, 296, 325, 328
Eyring, H., 17, 21
Eyring’s transition state theory, 17, 21
F
f electrons, 553
Fermi, E., 181, 256, 448
fermions, 181, 256
fluoroethane, microsolvation, 523–4
Fock matrix, 126, 145, 146, 150, 152–6, 158,
159, 161, 162, 164, 166, 167, 172, 176,
204–7, 209, 210, 216, 218, 219, 221,
223, 224, 226, 229, 231, 233, 236, 273,
392–4, 396–8, 404, 437, 443, 444,
457–9, 496
Fock operator, 124, 191, 192–5, 199, 204, 205,
251, 457, 458, 548
FOOF, 287, 289–91
force constant, 10, 28, 32–4, 40
force constant matrix (Hessian), 29, 30, 32,
33, 35, 36, 40
forcefield
developing, 48–53
meaning, 46
parameterizing, 53–7, 63, 64, 75, 78, 79
frequencies
from Hessian, 32, 33, 35–6, 40, 424, 484
imaginary, 34, 40, 72, 289, 323, 324, 329,
332, 333, 366–8, 529, 536, 538, 542,
543, 546, 562, 563
frontier function (Fukui function), 491–509,
512
Fukui, 497, 503
Fukui function (frontier function),
491–509, 512
fully nonlocal, 460, 465–7
functional, 3, 5, 446–53, 455, 456, 458–68,
472, 473, 475, 476, 478, 479, 481–6,
492, 493, 496, 503, 510–12
functional derivative, 456, 458, 459,
460, 503G
GAMESS (software), 578, 580
GAUSSIAN (software), 178, 214, 230, 233,
234–9, 242–9, 252, 265, 275, 276, 279,
301, 310–12, 316, 317, 326, 329, 336,
362, 364, 372, 395, 400, 408, 411, 412,
432, 463, 477, 478, 483, 491, 492, 494,
505, 507, 531, 540, 544, 573, 577, 578,
580, 581
Gaussian functions, 214, 233–8, 248, 395,
408, 463
Gaussian methods (G1, G2, G3, G4 etc.), 226,
260, 267, 309–14, 316, 317, 319, 320–2,
326, 327, 330–2
Gaussian, primitive, 234–6, 242
generalized gradient approximation (GGA),
460, 463–5, 472, 493
generalized valence bond (GVB), 538, 539,
546, 547
geometries, calculated
by ab initio methods, 190, 195, 198,
206, 209, 213–5, 217, 222, 228,
229, 230, 233, 242, 243, 245, 246,
247, 250–53, 257, 259, 260, 265–9,
274–6, 278, 279, 281–291, 296, 304,
305, 307–12, 332, 333, 336, 337,
342, 353, 355, 356, 360, 362,
363–6, 373
accurate, 281–91
by density functional methods, 445, 448,
457–9, 462, 468–81, 483, 486, 492–5,
501, 503–5, 507, 509, 511
by molecular mechanics methods, 45–50,
57, 60–74, 76, 77, 79
by semiempirical methods, 397–9, 401–4,
406, 407, 409, 410, 412–19, 421–3,
427–9, 432, 435–7
geometries, from various experimental
methods, 281, 283, 284, 286–9
geometry, 1–3, 5
geometry optimization, 23–30, 35, 39, 40
GGA.Seegeneralized gradient approximation
global minimum, 16, 19, 24–6, 40658 Index