Ideas of Quantum Chemistry P112

1076 Name Index Wigner Eugene (Jenó Pál) 131, 219, 220, Yang Czen Ning 583, 612 331, 343, 438, 439, 494, 556, 557, 563, 764, 845, 986 Wilk Leslie 592 Wilson Kenneth Geddes 565 Wilson Steven 364 Wimmer Erich 602, 612, 613 Wirtinger Wilhelm 70 Witkowski Andrzej 232 Witmer Enos E. 510 Wojciechowski Walter 559 Wolinski Krzysztof 558 Wolniewicz Lutosław 174, 175, 220, 222, 272, 273, 502, 508–511, 513, 562 Wong Wah Y. 749 Woodward Robert Burns 764, 805, 824– 826, 845 Wootters Williams K. 3, 47 Wormer Paul E.S. 284 Wo´znicki Wiesław 507 Wu Y.-S. Mark 67, 68, 780 Wyatt Robert E. 765 Yang Weitao 592 Yarkony David R. 612 Yelkhovsky Alexander 135 Zahradnik Rudolf 760 van der Zande Wim J. 251 Zare Richard N. 246, 766 Zavoiski Evgenii 617, 744 Zeegers-Huyskens Thérese 559 Zeeman Pieter 655, 656, 676 Zeilinger Anton 3, 14, 43, 47, 52, 53 Zewail Ahmed 765, 768 Zhabotinsky Anatol M. 850 Zhao Xun 269 Zierkiewicz Wiktor 559 Ziesche Paul 611 Zimmerman Neil M. 220, 827 van der Zouw Gerbrand 43 Zuber Jean-Bernard 134 SUBJECT INDEX acceptor–donor (AD) reaction theory 803 active space 534 AD theory 798 adiabatic and non-adiabatic theory 224 autocorrelation 306 automata, cellular 317 avoided crossing 256 Axilrod–Teller dispersion energy 741 adiabatic approximation 227 adiabatic approximation, vibrationally 785 adiabatic curve 253 adiabatic potential, vibrationally 786 affinity separation 881 Aharonov–Bohm effect 780 algebraic approximation 80 algorithm, Car–Parrinello 314 algorithm, Metropolis 312 amphiphilicity 748 amplitudes, Coupled Cluster 542 angular momenta addition 281 annealing, simulated 309 antibonding orbital 371, 387 anticommutation relation 114 antisymmetric function 33 apparent forces 93 approximants, Padé 721 approximation, adiabatic 227 approximation, Born–Oppenheimer 231 ASCW 374 ASDW 374 associated Laguerre polynomials 178 associated Legendre polynomials 176 ASW 374 asymptotic convergence 210 atom, hydrogen-like 178 atomic basis set 363 atomic orbital 363 atomic orbital dimension 357 attractor 573, 858 autocatalysis 866 B3LYP 591 Bader analysis 573 balance, kinetic 118 band, conduction 455 band, valence 455 band gap 455 band structure 454 band width 454 barrier as shell opening 803 barrier of dissociation 689 barriers of reaction 772 baryon number 64 basis, biorthogonal 436 basis set, atomic 363 basis set superposition error (BSSE) 690 Bell inequality 43 Berry phase 780 bifurcation 861 bilocation 40 binding energy 175,687 biorthogonal basis 436 bipolaron 459 bispinors 116 Bloch function 435 Bloch theorem 435 BOAS 373 bobsleigh effect 774 Bohr magneton 649 bond, chemical 371 bonding orbital 371 and 387 bonds, σ, π, δ 403 Boolean variables 317 1077 1078 Subject Index Born–Oppenheimer approximation 231 Born–von Kármán condition 446 bound state 73 box with ends 145 Boys localization method 399 Breit equation 131 Breit–Pauli Hamiltonian 131 Brillouin theorem 527 Brillouin zone 438 Brillouin–Wigner perturbation theory 556 Brueckner function 526 brusselator 869 BSSE 690 Car–Parrinello algorithm 314 Cartesian multipole moments 624 CAS SCF 538 catalyzed muon fusion 268 catastrophe set 575, 862 catenans 689 CC, coupled cluster 539 CCD 547 CCW 374 cell, unit 432 cell, Wigner–Seitz 438 cellular automata 317 channels of reaction 772 chaos 861 characteristic frequency 294 charge conjugation 68 chemical bond 371 chemical reaction, acceptor–donor (AD) theory 803 chemical shift 664 CI method, full 531 clamped nuclei Hamiltonian 223 classes, Fukutome 372 closed shell 330 cluster operator 540 collapse, polarization 717 collective coordinate 836 collectivity 863 combinatorial chemistry 855 commutator expansion 537 complete set of functions 202 complex, encounter 174 complex, endohedral 689 complex systems 852 conditional extremum 336 conduction band 455 configuration 526 configuration, electronic 381 configuration interaction 526 configuration mixing 526 conical intersection 262 constant, lattice 432 contact term 131 contraction of length 100 contraction of orbitals 128 convergence, asymptotic 210 cooling protocol 309 cooperativity 854 coordinate, collective 836 coordinate system, Jacobi 279 coordinate system, skew 770 coordinates, democratic 776 coordinates, mass-weighted 781 coordinates, natural 784 Copenhagen interpretation 37 Coriolis coupling 785 and 791 corrections to energy 205 corrections to wave function 205 correlation, explicit 502 correlation, spatial 306 correlation, time 306 correlation energy 499 correlation factors 188 correlation hole 599 Coulomb hole 515 Coulomb self-interaction 348 Coulombic operator 337 counter-poise method 690 Coupled cluster amplitudes 542 coupling, Coriolis 785, 791 coupling, curvature 785, 791 coupling constant 659, 669 covalent structure 521 creation particle–antiparticle 134 critical (stationary) points 573, 768 cross section of reaction 779 crossing, avoided 256 crystal orbitals 450 current 155 curvature coupling 785, 791 cusp condition 504 cyclic box 149 cycloaddition reaction 823 Subject Index Darwin solution 123 decimation 863 decoherence 42 deexcitations 550 democratic coordinates 776 density matrix 531 density matrix, one-particle 611 determinant, secular 203 determinant, Slater 332 DFT 567 diabatic and adiabatic states 828 diabatic curve 253 diagonalcorrection forthemotion ofthenu-clei 228 diagram of Jabłonski 391 diamagnetic effect 668 diamagnetic spin–orbit contribution 669 digonal hybridization 408 dilation of time 104 dimension of atomic orbital 357 dimension of electronic pair 404 dipole, magnetic 649 dipole moment 283, 624, 630 Dirac electronic sea 112 Dirac equation 113 Dirac notation 19 Dirac vacuum 112 Dirac–Coulomb approximation 129 Direct CI 533 direct method 533 direct spin–spin interaction 669 dispersion energy 694 dispersion energy, Axilrod–Teller 741 dissipative structures 873 dissociation barrier 689 dissociation energy 175,687 DNA computing 878 DNA hybridization 881 domino 863 donating mode 792 “drain-pipe” of reaction 772 DRC 768 dynamics, Langevin 310 dynamics, molecular 304 dynamics, Monte Carlo 311 effect, Aharonov–Bohm 780 effect, bobsleigh 774 effect, diamagnetic 668 1079 effect, funnel 266 effect, harpooning 258 effect, hydrophobic 748 effect, Jahn–Teller 456 effect, paramagnetic 668 effect, split nucleus 268 eigenfunction 16 eigenvalue problem 22 Einstein equation 108 electron gas 567 electron pair distribution 592 electron paramagnetic resonance 38 electronic configuration 381 electronic density distribution 569 electronic pair dimension 404 electronic shells 381 electronic-vibrational-rotational spectrosco-py 235 electrophilic attack 818 electrostatic catastrophe 642 electrostatic energy 693 electrostatic potential 798 enantiomers 67 encounter complex 174 endohedral complexes 689 energy, correlation 499 energy, exchange–correlation 586 energy, free 292 energy, penetration 386 energy, self-interaction 585 energy continuum 112 energy corrections 205 energy functional 335 energy gap 454 energy of reorganization 841 entangled states 38 entrance and exit channels 772 entropy 292 EOM CC 548 EPR effect 38 equation, Hylleraas 210 equation, secular 203 “equation with many fathers” 109 Equation-of-Motion Coupled Cluster meth- od (EOM-CC) 548 evolution in time 20 exchange, polymers 485 exchange hole 516, 599 exchange operator 337 1080 Subject Index exchange–correlation energy 586 exchange–correlation hole 598 exchange–correlation potential 589 exchange–deformation interaction 722 exo- and endothermic reactions 787 experiment of Aspect 46 explicit correlation 502 exponentially correlated function 513 extremum, conditional 336 FBZ, First Brillouin Zone 438 feedback 866 FEMO 147 femtosecond spectroscopy 768 Fermi contact contribution 670 Fermi golden rule 84 Fermi level 454 field compensation method 492 finite field method 639 First Brillouin Zone 438 fixed point 858 Fock–Klein–Gordon equation 109 focus (stable and unstable) 872 force field 284 Forces, apparent 93 forcing of symmetry 710 fractals 865 Franck–Condon factors 840 Franck–Condon rule 266 free energy 292 free particle 145 frequency, characteristic 294 frozen orbitals 534 Fukutome classes 372 full CI method 531 function, antisymmetric 33 function, Brueckner 526 function, Heitler–London 521 function, James–Coolidge 508 function, Kołos–Wolniewicz 508 function, molecular 875 function, symmetric 33 function, variational 196 function, wave 16 function with adapted symmetry 710 functional, energy 335 functional, Hohenberg–Kohn 580 functional, Hylleraas 209 funnel effect 266 fusion, muon catalyzed 268 fusion, nuclear 268 Galilean transformation 97 gap of band 455 Gauge Invariant Atomic Orbitals (GIAO) 673 gauge symmetry 64 Gaussian-type orbital (GTO) 355 Gedankenexperiment 36 geminal 513 General Hartree–Fock method (GHF) 341 GHF 341 ghosts 690 global minimum 292 global optimization 292 golden rule of Fermi 84 gradient approximation, NLDA (GEA) 591 gyromagnetic factor 649 Hadamard gate 48 Hamilton graph 879 Hamiltonian, clamped nuclei 223 Hamiltonian of reaction path 784 “hand-glove” interaction 744 harmonic generation, second/third 645 harmonic helium atom 507 harmonic oscillator 166 harmonics, spherical 176 harpooning effect 258 Hartree–Fockmethod,general(GHF) 341 Hartree–Fock method, restricted (RHF) 330 Hartree–Fock method, Unrestricted (UHF) 341 Hartree–Fock–Roothaan method 365 Heisenberg uncertainty principle 34 Heitler–London function 521 helium harmonic atom 507 Hellman–Feynman theorem 618 Hermite polynomials 166 HF, Hartree–Fock method 324 Hohenberg–Kohn functional 580 hole, correlation 599 hole, Coulomb 515 hole, exchange 516, 599 hole, exchange–correlation 598 ... - tailieumienphi.vn