integral (cont.)
two-electron, two-electron repulsion, 208,
216, 218–20, 222, 231–8, 251, 262, 263
intermediate neglect of diatomic differential
overlap (INDO), 391, 397, 399–400,
403, 409, 432, 437
internal coordinates (Z-matrix), 22, 26, 28
intrinsic reaction coordinate (IRC), 15, 16,
34, 39
ion-dipole complex, 529–30
ionization energies (ionization potentials), 176,
177, 205, 359–65, 373, 392, 393, 396–9,
404–6, 409–11, 431–4, 437, 468,
491–509, 511, 512
IPCM.Seeisodensity PCM
IR spectra, calculated, 53, 73–7, 333–40,
424–8, 486–9
isodensity PCM (IPCM), 527
isodesmic reactions, 303–9, 313, 319, 320,
533, 552
isoozone, 14–16
J
Jacobi rotation method (for matrix
diagonalization), 129
Jacob’s ladder, 460–2, 466
JAGUAR (software), 579
K
KCIS functional, 464
kinetic energy density, 464, 465
kinetics, calculating reaction rates, 292,
323–30, 420, 477, 481
Kohn, 238, 446–9, 452, 456
Kohn-Sham approach, 449–67, 511
Kohn-Sham DFT, levels, 459–467
Kohn-Sham energy, 450–7
Kohn-Sham equations, 450, 451, 455, 491,
503, 509, 511
Kohn-Sham operator, 456
Kohn-Sham orbitals, 456, 458, 462, 496, 500,
509, 511
Koopmans’ theorem, 363, 364, 406, 433, 495,
496, 512
Kronecker delta, 125, 156
Kuhn, T, 6, 368
L
lanthanides (lanthanoids), 547, 550
Laplacian, 100, 207, 357, 464
Laplacian of electron density, 359, 464
LDA.Seelocal density approximation
Lenard, P., 90
Lennard-Jones, J.E., 120
linear combination of atomic orbitals (LCAO),
119–20, 151, 156, 166
literature, of computational chemistry, 561,
566–8, 572–8, 581, 582
LMP2, 269
local, 460–4, 466, 493, 507–8, 511
local density approximation (LDA), 460–3,
465, 511
localized molecular orbitals, 184, 370, 544
local spin density approximation (LSDA),
460–3, 464, 468, 472, 493, 496, 511,
512
LYP functional, 460, 463, 483M
Mach, E., 6
many-body problem, 179, 447
Marcelin, R, 21
Marcus, R., 21
mass-weighting of force constants, 33, 34, 40
matrices, 28–30, 32, 98, 108–18, 123, 124, 126,
128–30, 132, 148, 167, 168
matrices, properties, 98, 118, 126, 168
matrix
coefficients, 109, 112, 116, 123, 126,
128–30, 148, 160, 162, 168
diagonalization, 32, 115–16, 126, 129, 132,
148, 150, 152, 158, 164, 167
energy levels, 124–6, 129–32, 146, 148,
150, 152, 153, 156–60, 163, 166
Fock, 124, 126, 128, 129, 132, 145, 146,
150, 152–6, 158, 159, 161–2, 164–7
mechanics (of Heisenberg), 98
methods, 123
orthogonalizing, 112–16, 126, 148, 156–9,
162–4, 167
overlap, 125, 126, 145, 152, 153, 155, 156,
159–61, 163, 164, 166, 167
maximum, 16–18, 30, 31
MCSCF.Seemulticonfiguration SCF
melting point, 2
meta-GGA (MGGA), 460, 464–8, 472
M06 functional, 460, 463, 467–75, 477–9,
482–5, 511
M06-HF, 467, 492
microsolvation, 522–4, 527, 531, 534
MINDO, 403–4, 408
minimum, 11–12, 15–21, 23–6, 28, 30, 31, 33,
34, 40
M06-L, 463, 467, 493
MNDO, 400–1, 403–12, 417, 418, 420, 421,
423, 425, 433–4660 Index