UV spectra, 102, 360, 397, 400, 424, 431–4,
437, 491–3, 511
V
valence bond method, 102
valence ionization energy, in extended
H€uckel method, 176
van der Waals, 277, 279, 281, 357, 365,
368–70, 408, 426, 434, 510, 525
variational behavior, of various methods,
277–278
variation theorem (variation principle), 189,
190, 256, 450
vectors, 103, 104, 114, 115, 166
vibrational frequencies
correction factors, 335, 424, 485
intensities, 332, 336, 424, 484–6
vibrational levels, 10, 11
visualization, 353, 364–72, 434, 509, 542, 544
von Neumann and empirical equations, 435, 466
W
water dimer, 247, 277–80
wavefunction, 2, 3, 5, 39, 101, 104, 106, 119,
120, 133, 142, 143, 166, 178–85, 188,
189, 194–7, 199–201, 203, 222, 224,
232–4, 256, 258, 260, 262, 264,
269–74, 277, 287, 291, 342, 344, 345,
354, 359, 373, 395, 432, 435, 437,
446–8, 450–2, 454–7, 463, 464, 466,
467, 491, 493, 495, 496, 498, 500, 501,
509, 510, 511, 527, 533, 539, 540, 543,
544, 551
instability, 195, 196
wave mechanical atom, 86, 96–102, 165, 166
wave-particle duality, 98
websites, for computational chemistry,
576–7
Westheimer, F.H., 47
WinMOPAC, 409
Woodward-Hoffmann rules, 164, 166
W1, W2, W3, W4 (high-accuracy methods),
301, 310, 313, 322, 326, 330, 364X
Xamethod, 448Z
ZDO.Seezero differential overlap
zero differential overlap (ZDO), 396, 397, 399,
400, 405, 409, 437, 443
zero point energy (ZPE), 18, 34–6, 40, 212,
213, 254, 259, 267, 268, 278, 293, 297,
298, 300, 303, 305–7, 310–2, 316, 325,
335, 364, 365, 403, 418–20, 444, 472,
476–8, 481, 485, 507, 545, 546
ZINDO (Zerner’s INDO), 432, 579
ZINDO/S (ZINDO-spectroscopic), 397, 400,
432, 437, 493, 579
Z-matrix (internal coordinates), 26
ZPE.Seezero point energy664 Index