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Ab Initio DFT Simulations 462 Ab Initio Methods 282, 330, 418, 464 Ab 597 Index a Ag20-pyridine 583, 588 ab initio DFT simulations 462 algebraic diagrammatic construction ab initio methods 282, 330, 418, 464 (ADC) 81 ab initio molecular dynamic (AIMD) α-glycine and l-alanine 476–478 approach 173, 191 amides ab initio simulations 471, 487 dipole–dipole interactions and absolute configuration (AC) 171–173, coupling 132 186, 254 electron-donating effect 135 absorption spectrum 33, 87, 91, 92, 95, Gaussian convolution 130 97, 99, 411, 497, 509–511, 518, hydrogen bonding interaction effects 521, 577–579, 580 135 acetic acid 199, 211, 212, 280, 364, 365, Kramers–Kronig transformation 367 130 acetylacetone 219, 220, 222, 229–232, LR-PCM-TD-DFT calculations 289 131 enol 231, 232 nonequilibrium effect 134 acoustic phonons 427 π-π* transition 130 acrylic acid 365, 366 polarization 132 adenine crystal 475, 476, 479 transition energies 135 adenosine 478, 485, 486 amine-metal interaction 557 ad hoc broadening factor 93 amino-hydroxy (AH) 290 adiabatic approximation 49, 62, 69, amino-metal interaction 555 207 amino-oxo (AO) tautomer 290 adiabatic Hessian (AH) model 21, 517 amino wagging frequencies 551, 552 adiabatic model 10 amino wagging vibration 555, 563, 567 adiabatic shift (AS) 10, 517 ammonia 460 adsorbate-substrate interaction 541, Amsterdam Density Functional (ADF) 549 182, 577 adsorption interaction 538, 540, 546, angle-resolved photoemission 551, 555, 560, 565 spectroscopy (ARPES) 443 adsorption models 546 angle-resolved ultraviolet photoelectron Ag4 cluster 546, 547 spectroscopy (ARUPS) 440 Ag20 cluster 578, 583, 585 anharmonic couplings 17, 201, 203, Ag clusters 554, 562, 577, 580 211, 480, 487 Ag Nanoclusters 577–579 anharmonic effects 173, 186, 187, 228, Ag nanorods 580–582 231, 232, 353, 355, 516 Molecular Spectroscopy: A Quantum Chemistry Approach, First Edition. Edited by Yukihiro Ozaki, Marek Janusz Wójcik, and Jürgen Popp. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA. Published 2019 by Wiley-VCH Verlag GmbH & Co. KGaA. 598 Index anharmonic frequencies 17, 186, 337 1,8-bis(dimethylamino)-4,5-dihydroxyn- anharmonic IR spectrum 428 aphthalene 226 anharmonicity 2, 6–8, 14, 16, 17, 147, bis(trifluoromethanesulfonyl)imide 154, 160, 163, 182, 186–187, 191, (H-TFSI) 282 203–212, 234, 253, 257, 353–355, Bloch theorem 465 377, 378, 380, 381, 390, 399, 404, B3LYP-D* functional basis set 481 414, 415, 435, 524, 568 Bohr frequency 499, 502, 506, 507, anharmonic vibrational analysis 365, 509–511 375, 378 Bohr magneton 11 malic acid 369 Boltzmann coefficients 360 aniline (AN) 549 Boltzmann density operator 204, 206 molecular orbitals 550 Boltzmann factor 180, 274, 275 aniline-Ag4 563, 566 Boltzmann population 9, 19 anisotropic contribution 11 Boltzmann-weighted Raman spectrum anisotropic hyperfine coupling tensor 267 11 bond polarity 310–313, 315 annealed scPLA 485 Born–Oppenheimer (BO) anthracene crystal 474, 479 approximation 174, 466, 500 anti-Stokes scattering 498, 502 Born–Oppenheimer molecular aqueous malic acid, FT-NIR spectrum dynamics (BOMD) 329, 330 370 broad bands 120, 126, 337, 567 aromatic amines 539, 540, 546, 549, butyl alcohols, NIRS 361 554, 557, 567 butyric acid 365, 366 aspirin crystals 338–342 asymmetric carbon 254 c atomic axial tensor (AAT) 173, 174 C-Ag bond length 558 atomic polar tensor (APT) 174 autocorrelation function (ACF) 94, Cambridge Structure Database (CSD) 202, 206, 232, 327, 329, 330, 336, 464 337, 428, 440 carboxylic acids 207, 209, 212, 364, 369 Car–Parrinello dynamic simulations b 184 basis set superposition error (BSSE) Car–Parrinello formulation 225 180, 548 Car–Parrinello molecular dynamics Beer–Lambert’s law 173 (CPMD) 173, 226, 329, 331 bending frequencies 147 calculations 334 benzyl moieties 567 simulations 232 benzyl radical 537, 538, 563 Cartesian coordinate system 236, 418, anion 559 460, 467–469 C–C bond length 558 anion-Ag4 566 Berry phase approach 428 C60 crystal 463, 472, 473, 479 β-hydroxy-α,β-unsaturated carbonyl center of mass (COM) 86, 460 compounds 221 channelrhodopsin 100 β-hydroxyketone enols 231 charge mobility 425, 436, 438, 439, binding energy (BE) 548, 551, 560 442, 443, 449, 450 binding interaction 538, 540, 546, 547, charge transfer (CT) transitions 83 549, 551, 553, 555, 560, 564 charge transport properties, OSCs bio-macromolecules 576 425, 449 biospectroscopy 367 chemical enhancement effect 562–565 Index 599 chemical interactions 554, 575, 576, conformational analysis 585 chlorobenzaldehyde 285–286 chemical mechanism (CM) 576, 585, 1,2-dichloroethane 283–285 589 vanillin 286–289 chemisorption interaction 554 conformational diversity chemometric regression vectors 370 electronic circular dichroism chemometrics 369 272–275 chiral recognition, by molecular vibrational spectrum, solvation in spectroscopy 265–269 anharmonic approaches 186 conventional approach 107, 389 ECD 171 conventional nonpolarizable QM/MM ECD and CPL spectra 176–177 approaches 98 electronic structure methods conventional vibrational calculations 179–182 147 environment-induced CD and CPL core-valence (CV) correlation effects activity 184–185 12 matrix-isolation vibrational circular Coulomb force 460 dichroism spectra (MI-VCD) Coulombic dipole interaction 86 183 Coulomb integrals 576 molecule’s electron density 173 coupled cluster singles and doubles quantum mechanical methods 172 (CCSD) method 82 VCD spectra 173–175 coupled cluster theory like CCSD(T) chlorobenzaldehyde 285–286 282 CH3OH 261, 374, 375 crotonic acid 365, 366 CH-stretching oscillators 404, 405, crystalline inorganic semiconductors 414, 415 425 CH2 wagging (ωCH2) 538 crystalline polymers 459 circular dichroism (CD) 3, 171, 172, crystalline TCNQ 430, 432 176, 177, 183, 269–275 crystalline tropolone 343–344 circularly polarized luminescence (CPL) crystal packing 426, 429–431 3, 171, 177 cyclohexanol 360, 363, 377, 378 circularly polarized phosphorescence 177–179 d clamped nucleus (CN) approximation Darling–Dennison resonances (DDRs) 508 8 classical electrodynamics 575 Davydov coupling 207, 208, 211, 212 classical harmonic oscillator 439 denoted degeneracy-corrected PT2 cluster-in-a-liquid model 183, 184 (DCPT2) 8 complete active space perturbation density functional perturbation theory theory 517 (DFPT) 428 complete active space SCF (CASSCF) density functional theory (DFT) 48, 84, 517 82, 179, 329, 358, 459, 508, 516, computational procedure 153 537, 538, 576 condensed-phase optimized molecular calculation 253 potentials for atomistic procedures 227 simulation studies (COMPASS) density matrix renormalization group 428 (DMRG) method 517 configuration interaction (CI) matrix deperturbed VPT2 (DVPT2) 8, 354, 577 358 600 Index DFT-D* approach 464, 481 substituted aniline 557 1,8-diaminonaphthalene 291–293 electron dynamics, in molecular di-atomic anharmonicity 354 aggregate system dibenzoylmethane enol 229, 230, 232 electron density matrix 48–49 dicarboxylic acid 369 electron dynamics calculation dicyanobenzenes 432, 433 45–46 differential Raman scattering cross energy transfer phenomena 44 section (DRSC) 548, 550 Fock matrix 45 1,2-dihydrobenz[cdi]indazole (DBI) group diabatic Fock scheme 292 Fock matrix 49–50 1,8-dihydro-1,8-naphthalenediimine local excitation and electron filling (3DND) 292 51–52 diluted methanol observable, Fock and density band assignments 357 matrices 50 NIRS 356 time propagation of density matrix, dimethyloxirane 21, 22 in GD representation 51 dioleoylphosphatidylcholine (DOPC) hole–electron pair 44 158 inter/intra molecular charge dipalmitoylphosphatidylcholine (DPPC) migration 44 158 light–electron couplings 44 dipolar plasmon resonances 580 20-mer ethylene system 52, 56 dipole–dipole coupling terms 11 multi configurational time-dependent dipole moment function 411 Hartree–Fock (MCTDHF) displaced harmonic oscillator model schemes 46 498 multi configuration time dependent diverse nonlinear spectroscopic Hartree (MCTDH) method 47 techniques 102 NPTL-TCNE dimer system 53 donor highest occupied molecular solar-light energy conversion 44 orbital (dHOMO) 86 time-dependent configuration double harmonic approximation 29, interaction theory (TDCI) 46 275, 276, 428, 501–503, 508, 516 time-dependent interaction dynamics double-hybrid functionals 13, 358 45 Duschinsky effects 517–519, 521 electronic circular dichroism (ECD) 3, Duschinsky matrix 10, 513, 515 171, 272–275, 515 Duschinsky rotation effects 505, 511 electronic Hamiltonian 80, 434 Dushinsky transformation 9 electronic quadrupole moment 177 dynamic disorder 93, 94, 105, 436, 437 electronic structure methods 61, 71, 179–182 e electronic theory 360, 365, 380 Eckart conditions 411, 465 electron paramagnetic resonance (EPR) Eckart transformation 542 spectroscopy 10 effective unpaired electron (EUPE) 56 electron-phonon coupling 48, 426, electric-dipole transition moment 434–444, 449 (EDTM) 174 on charge tranport 437 electrochemical charge transfer 583–584 local and non-local 434–436 electromagnetic mechanism (EM) molecular size 441 585, 589 in organic semiconductors 439–440 electron donating (ED) in various organic semiconductors groups 549 440–443 Index 601 electron-phonon interaction 425, 426, π–π* transition 138–141 434, 436, 438, 440, 444, 446, 448, Vienna abinitio simulation package 449 (VASP) 123 electron withdrawing (EW) Fermi-resonance coupling constant groups 549 396 substituted aniline 557 Fermi resonances (FRs) 7, 186, 201, environmental coupling 94 203, 211, 396, 401 equation-of-motion coupled cluster field-effect transistors 425 (EOM-CC) approach 81 first order 5, 9, 204, 394, 396, 397, 401, equation of motion coupled cluster 428, 499 method restricted
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