Modern Charge-Density Analysis
Modern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also
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A ABINIT, 37 Ab-initio calculations atomic motion, 133, 134, 143, 148, 151–153 Abramov approximation, 685 Absorption effects neutron diffraction, 149 X-ray diffraction, 149 Accuracy, 8, 23, 24, 26, 31, 33, 35, 40, 54, 103, 153, 166, 169, 170, 205, 247, 251, 259, 260, 265, 268, 269, 303, 304, 400, 475, 489, 505, 506, 515, 519, 520, 522, 528, 660, 668, 677, 679, 699, 707, 712, 745, 749 Acoustic modes, 376 ADF. See Amsterdam density functional code (ADF) Agostic interactions, 59, 458–461 All-electron calculations, 38, 102, 105, 106, 108 Alpha-glycine interaction energy, 404–406 residual density map, 206 Aluminum, 574 Amsterdam density functional code (ADF), 26, 37, 393–395, 399, 405 Anharmonic correction, 102 Anharmonicity, 7, 153, 229, 417, 472, 673 Anharmonic parameters, 142 Anisotropic autocorrelation function, 267, 268 Anisotropic displacement parameters (ADPs) ab-initio calculation, 137, 151, 154, 157–158 agreement index, 150 hydrogen atoms, 146, 148, 150, 151, 153–158, 214, 220, 243, 246
mean similarity index, 157, 158 neutron diffraction, 11, 147, 150, 152–154, 156–158, 201, 243 residuals, 146 scaling, 150 spectroscopic estimates, 11, 155 vs temperature, 11, 144, 147, 151, 152, 252, 664, 667 Antiferromagnetic (AF) configuration, 118, 280, 293 X-ray diffraction, 3, 175 Antisymmetric function, 82 Antisymmetry requirement, 15 Area detector, charged coupled device (CCD), 31, 665 Aspherical-atom data bank, 542 Atom, oriented/prepared for bonding, 28 Atom-atom potentials Cox–Williams model, 402, 403 Spackman’s model, 402–405 Volkov method, 406 Atomic deformation term, 398 Atomic displacement parameters (ADP) anisotropic, 6, 148, 156, 197, 214, 220, 289, 400 generalized, 141 isotropic, 6, 151, 154 Atomic displacement vector, 135, 139, 140 Atomic Fukui function, 728, 729 Atomic mean square displacement (MSD), 137, 153 rigid-body equivalent, 146 Atomic mean square displacement tensor, 137, 146, 156 visualization, 142
C. Gatti and P. Macchi (eds.), Modern Charge-Density Analysis, DOI 10.1007/978-90-481-3836-4, © Springer ScienceCBusiness Media B.V. 2012
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766 Atomic motion ab-initio calculations, 133, 134, 143, 148, 151–153 anharmonic contribution, 472 correlation, 134, 137, 151 force field, 137, 148, 151–153 Atomic motion model validation, 142–144 Atomic orbital model, 281, 284–286, 289 Atomic partition of unity, 728, 729 Atomic probability density function, 139, 141 Atomic temperature factor, 6, 152 Atomic units, abbreviations, 126 Atomic vibrations, 133–135, 138 Atomic weight function, 224, 304, 306, 728 operator, 728 Atom positional information crystal environment effects, 242 electron correlation effects, 242 Aufbau principle, 632, 680 Augmentation term, 94, 100, 107 Autocorrelation function, 36, 86, 265, 267, 268
B -back-bonding, 449, 450, 684 Back of the envelope calculations, 63, 742, 749, 752 Band gap, 587, 589, 590, 592 Band structure, 27, 29, 30, 36, 52, 115, 173, 359, 365, 366, 373–376, 381, 579, 581–584, 589, 599, 609 Basin interconnection points (bip), 630–634, 639, 640, 644, 652 Basis plane adapte
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