cyclopropylidene to allene, 269, 327–8, 418,
478, 482
D
Dalton, J., 92
de Broglie, 98
delectrons, 550, 652
Democritus, 92
density functional calculations, 3, 102, 293,
361, 372, 393, 423, 429, 435, 445–512
density functional calculations and choice of
basis set, 468, 475, 495
density functional theory, applications, chap 7,
446, 467–509
density matrix, 205–6, 209–10, 212, 218, 222,
225, 227–9, 231, 342, 348
determinants, 108–18, 123, 145–52, 167
method in simple H€uckel method, 146–52
Slater, 181–6, 189, 194, 196, 199, 201, 203,
232, 256, 264, 269–70, 291, 342, 373
Dewar, M.J.S., 188, 195, 242, 392, 394,
399–401, 403, 405–6, 408–10, 411, 433,
435–6, 438, 447, 467, 497
dielectric constant, 526–7
Diels-Alder, 63, 274, 359, 401, 479, 563,
567–8
dihedral angle, 18–19, 26
dipole moment, 73–4, 79, 144, 336–59, 373,
403, 406, 409–11, 424, 426–31, 467,
484–5, 487–91, 511, 526–7, 541
Dirac equation, 92, 101, 252, 625
Dirac-Fock equation, 548, 549
Dirac-Fock calculations, 549
Dirac notation for integrals, 154, 185, 207,
454, 527
Dirac, P.A.M., 92, 97
diradicals, singlet, 258, 291, 521–53
disposal of machines, 4
divine functional, 460, 466
DN*basis set, 468, 475
DN**basis set, 475
docking, 4–5
double bond, hybridization versions, 102, 106
double-well potential, 529
Dunning basis sets, 238, 251–2, 336, 461, 468,
481, 484
dynamic correlation, 258, 274, 280, 543,
545, 559
E
effective core potentials (ECP),
pseudopotentials, 251–2, 548, 549
EHM.Seeextended H€uckel method
eigenvalue equation, 118–19, 145, 156–8, 167
eigenvalues, 115, 116, 119, 130–2, 145, 153,
158, 162, 164, 166, 167
Einstein, 6, 90–3
electrolytes (and atomic structure), 94
electron affinities, 359–64, 373, 397, 399, 404,
431–4, 437, 468, 491–509, 512
electron correlation, 251, 255–81, 287, 291,
304, 361, 364, 373, 397, 403, 407, 421,
446, 454–7, 466, 477, 478, 488, 509,
562, 581
dynamic, 258, 274, 280
static, 258, 274
electron density, 101, 104, 106–8, 142, 212,
216, 222, 245, 246, 248, 256, 282, 339,
344–7, 352, 354–9, 368, 370, 371,
446–55, 457–9, 462–4, 466, 491,
496–511
electron density function(D),354, 356–8, 446,
449, 450, 451, 453–5, 459, 462, 464,
466, 510
electronegativity, 491–509, 512
electron population, 347, 348, 504, 505,
507, 508
electrophile, electrophilic, electrophilicity, 1,
2, 4, 370, 496, 504, 506–9
electrostatic potential, 188, 337–59, 367–70,
426, 429–31, 434, 489, 490, 505–7, 509,
526, 549
energies, calculated
by ab initio methods, 291–332
by density functional methods, 445, 446,
448–66, 468, 472–84, 491–512
by the extended H€uckel method, 124, 129,
152–65, 167, 176, 204, 210, 230, 391,
393, 437, 552
by molecular mechanics methods, 45–66,
72–9
by semiempirical methods, 391–4,
396–407, 409–11, 417–24, 431–8
by the simple H€uckel method, 118–46, 148,
151–5, 163, 165, 166, 176, 391–3
energy, 1–5
kinetic, 178, 185, 186, 195, 206, 210, 211,
212, 216, 221, 222, 289, 292–4, 296,
297, 303–32, 339
in thermodynamics, 267, 292–4, 297, 298,
303–32, 339
various kinds, 291–332
energy-levels matrix, 124–6, 129–32, 146–50,
152, 153, 156–9, 166, 176, 193, 201,
204–6, 209, 210, 224, 227, 228,
229, 231Index 657