Pariser-Parr-Pople (PPP) method, 392, 394,
396–7, 399, 405, 437
partial derivatives, 16
Pauli “correction,” 196
Pauli exclusion principle, 180, 183, 188, 194,
256, 270
Pauli “exclusion zone,” 256
Pauling, L., 102, 120
Pauli “repulsion,” 188, 464, 466
PBE functional, 461, 472, 473
PBE0 functional, 492
oxirene, 563
PBE1PBE functional, 493
PCM.Seepolarized continuum method
PCModel (software), 580
pentamethylene (1,5-pentanediyl), 543–5
1,5-pentanediyl (pentamethylene), 543–5
Perrin, J, 6, 93
P86 functional, 463
philosophy of computational chemistry, 1–5
photoelectric effect, 85–91, 165
physical properties, 2
pi-cyclopropane, 56, 172, 302, 305, 307, 330,
331, 494, 536, 537, 538
pKa, 522, 531–4, 552
absolute calculation, 531
relative calculation, 531
PKZP functional, 464
Planck, Max, 86, 88
Planck’s constant (h), 89, 91, 95, 96, 165
plateau-shaped region on potential energy
surface, 21
PM3, 400–401, 403, 404, 406, 407, 409–15,
417, 419, 420–6, 428–31, 433–8
PM3(tm), 404, 410–11, 552
PM5, 400, 404, 409–11
PM6, 400, 404, 407, 409–12, 420, 423,
437, 438
point groups (symmetry), 36, 37
Poisson equation, 526
polarity, 526
polarization, 526, 527
polarized continuum method (PCM), 527
Polyani, M., 21
polynitrogens, 565–6
Pople, J., 196, 238, 251, 252, 261, 301,
304, 309, 320, 394, 446, 460, 468,
481, 484
population analysis, 345, 350–3
post-Hartree-Fock calculations, 247, 250, 253,
255–80
postmodernist school, 6
potential energy surface, 9–40
PPP method.SeePariser-Parr-Pople method
primitive Gaussian, 234, 235, 236, 242
probability density, 101, 446, 447, 625
propane, conformations, 19
1,3-propanediyl (trimethylene), chap 8, 535,
536–8
propanone (acetone), radical cation, 24
propenyl (allyl) cation, radical, anion, 136
pseudopotentials (effective-core potentials,
ECP), 251–252, 548, 549, 551–3
pyramidane, 243, 369, 561, 564–5Q
Q-Chem, 580
QSAR, 65, 79
quadratic CI (QCI), 273, 275, 311
quantum mechanics, introduction to in
computational chemistry, 85–167R
radioactivity, 86, 87, 91, 165
reaction coordinate, 15–18, 33, 34, 39, 40
reaction energy, 266, 267, 297–9, 303, 421,
423, 478, 482
reactivity, 4
relativistic effects in calculations, 252, 258,
277, 549, 553
relativity, 87, 91, 92, 98, 165, 178, 252, 287,
292, 361
resonance (vs. inductive effects), 568–9
resonance energy, 140, 141, 166, 305, 308
resonance integral (bond integral), 127, 128,
166
restricted HF (RHF), 196, 232
restricted open-shell HF (ROHF), 232
RI-MP2, 269
RM1, 391, 409, 420, 423, 438
Roothan-Hall equations, 197–232
Rutherford, E., 93, 94, 165S
Sackur-Tetrode equation, 532
saddle point, 16–18, 23, 24, 33, 34, 39, 61, 63,
72, 196, 288, 332, 356, 366, 424, 542
SAM1, 400–401, 403, 411–2, 424, 428, 437,
438
SCF method.Seeself-consistent field method
Schleyer, P.v.R., 47
Schr€odinger, E., 97, 98
Schr€odinger equation, 2, 3, 5, 22, 40, 86–108,
115, 118, 119, 177, 179, 180, 185, 194,
197, 213, 233, 252, 261, 293, 372, 373,
391, 392, 445, 447, 491, 510, 539, 548662 Index