gradient, of potential energy surface, 28, 30,
33, 35, 36
GVB.Seegeneralized valence bond
H
Hamiltonian, 119, 166, 177–9, 185–6, 189,
192, 203, 252, 258, 272, 287, 395,
526, 580
Hammond postulate, 478
hardness, 445, 491–509, 512
hardware, for computational chemistry, 561,
566–8, 572–8, 581–2
harmonic frequencies, 333–4
Hartree, D., 177
Hartree, energy unit, 178, 224
Hartree-Fock equations, 181–232
Hartree SCF method, 177–81
HCTH (tHCTH) functional, 464
heat (enthalpy) of formation, 294, 295, 313–15,
317–19, 322, 323, 330–2, 391, 401–3,
406, 407, 409–12, 419–21, 423, 436–8,
468, 477, 479, 481
heavy atoms, 521–53
Heisenberg, W., 98
Hertz, H., 90
Hesse, L.O., 29
Hessian, 29, 30, 32, 33, 35, 36, 40
high-accuracy calculations, 266, 309–13
Hilbert space, 115
hilltops, 18, 24, 29
HNC to HCN, 213, 267, 378, 514
Hoffmann, R., 86, 152
Hohenberg-Kohn theorems, 449–50, 510
homoaromaticity, 568–72
homogeneous electron gas, 448, 462
H€uckel, E., 102
H€uckel molecular orbital method
extended (EHM), 118, 152, 167
extended, applications, 152
simple (SHM), 118, 152, 166
simple, applications, 152
H€uckel’s rule (4nþ2) rule, 133, 137, 139, 141,
166, 167
Hughes, E.D., 47
Hund, F., 119
hybrid functional, 464, 465, 479, 484, 485, 496,
511, 512
hybrid GGA, 460, 464–6
hybridization, 85, 102–8, 166
hybrid MGGA (hybrid meta-GGA), 460,
465, 468
hybrid solvation, 534
hydrogen bonds/bonding, 57, 247, 276–7, 279,
359, 409, 411, 412, 437, 468, 510, 523,
529, 534
HyperChem (software), 578–9
hypofluorous acid, 11
hypersurfaces, 11, 12I
imaginary frequency, 34, 40, 72, 289, 324, 329,
332, 366–8, 436, 529, 538, 542, 543,
546, 562, 563
implicit solvation (continuum solvation), 521,
523, 524, 525, 527, 534, 553
INDO-spectroscopic (INDO/S), 397, 400,
432, 437
inductive effects,vs. resonance, 568–9
Ingold, C.K., 47
initial guess, 179, 195, 197, 205, 206, 209, 222,
223, 225, 226, 228, 229, 231
input structures, 24–8, 30, 39, 40
integral
bond, 121, 127–9, 158, 160, 165, 166
Coulomb, 127, 166, 187, 196, 256, 261
Dirac notation, 185, 207
energy, 95, 101, 121, 124–9, 152, 153, 155,
156, 158–60, 163, 165–7, 185–9, 195,
196, 200, 206, 209–11, 215, 216, 221,
222, 231, 232, 261 –5, 272, 293, 393,
394, 396–9, 405, 437
exchange, 188, 195, 196, 261
four-center, 220, 233, 234, 269
Gaussian, 214, 233–8, 242, 265
J (Coulomb), 187, 188, 195, 196, 261
K (exchange), 188, 195, 196, 261
kinetic energy, 185, 186, 195, 206, 210,
216, 221, 293
number of, 209, 215, 236–7, 242
one-electron, 210, 211, 216, 218, 221, 231,
251, 261
overlap, 125–8, 145, 153, 155–6, 159–61,
163, 164, 167, 189, 206, 216,
219–20, 231, 346, 348, 395–7, 399,
404, 437
potential energy, 186–8, 195, 206, 210,
216, 293
“primitive,” 234–6, 242
recalculate, 238
resonance, 127, 166
Slater, 185, 186, 188, 196, 232–6, 264,
269, 342
storing, 237–8
two-center, 220, 234, 236Index 659