Cundari Th.R. -- Computational Organometallic Chemistry-0824704789
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Reductive elimination, 102
Restricted active space SCF (RASSCF), 134, 139, 151, 153
Restricted open shell Hartree-Fock (ROHF), 139, 279
Reverse transcriptase, 185, 186 Rhenium peroxides, 104 Rhodium, 217
Rhodium carbene, 219, 221 Rotational barriers, 385 Ru(bipy)3, 32 Ru(CO)2(PR3)3, 173
Salicylhydrazines, 190, 191, 198 Sandwich complexes, 346, 368, 399,
407
Scalar relativistic effects, 352 Self-consistent field (SCF), 65, 356 Semiempirical methods, 416
SHOP (Shell higher olefin process), 265, 267
Silane polymerization, 275 Simplex, 19,23
Singular value decomposition, 25, 26
6-31G*, 266, 416
Slater determinant, 294, 382 Slater-type orbitals (STOs), 351, 352 Solid angles, 53, 56
Spin crossover, 299
Spin orbitals (spinors), 362
Index
Spin-forbidden reactions, 291, 292, 297, 318
Spin-orbit coupling, 129, 281, 285, 293, 295, 352, 362
Sum-over-states (SOS), 108
Taddol, 215 Thiazolothiazepines, 189, 191 3-21G*, 192
Tolman’s cone angle, 40, 49, 50, 65 Tricarbonyl complexes, 83
Universal Force Field (UFF), 45, 238,
266
Uranocene, 346, 359
Urey-Bradley, 41
Water-gas shift reaction, 97, 100 Weight factors, 20
Werner complexes, 143, 153 Wilkinson’s catalyst, 323
X-ray crystallography, 15
Zeolites, 239, 255, 262, 264, 265 Zerner’s intermediate neglect of differen-
tial overlap (ZINDO), 208, 211, 214 Zero order regular appoximation
(ZORA), 80, 88
Ziegler-Natta polymerization, 239, 240, 256, 258, 260, 262, 275