Index
A
Ab initio calculation, 119, 135, 194–196, 199,
201, 253
Ab initio potential energy surface, 138, 179,
215
Ab initio study, 107, 135, 143, 194
Acylphloroglucinols, 281, 282
Adducts with explicit water molecules, 285,
323
Alkali borate, 108, 120, 123, 124, 138
Alkaloids, 306
Annihilation momentum density, 246, 251
Antimalarials, 305, 306, 318, 322, 323, 325
Arzanol, 281–283, 287, 290, 293, 294, 296,
297, 299–301
Atomic wave functions, 29
B
Basis set superposition error, 44, 194, 287
Bond critical point, 46, 48
Bond dissociation energy, 44, 48
Bond energy, 44
Bond order, 43, 44, 48, 50, 204
Borate, 107, 108, 112, 120, 128, 143, 144, 148,
159, 164, 165, 171, 174
Boric acid, 107, 108, 128, 130, 132, 143, 144,
148, 149, 151, 154, 155, 157, 158,
164–166, 169–172, 174
BSSE, 44, 50, 194, 287, 288, 299, 300
C
Casimir force, 373, 374, 377
Catalan numbers, 376, 378
Chemical bonding rule, 204–206, 208, 210
Chemical semantics, 3–7, 9, 18, 21, 23, 25
Chirality, 95–97, 100, 102, 103, 105
Compton diameter, 368, 371, 374, 377
Correlated Dissipative Ensemble (CDE),
381–383, 396, 400–402
Correlated Dissipative Structure (CDS), 381,
396, 397, 400–402
Counterpoise correction, 44, 50
Covalent bonding, 203, 204, 206, 207, 209,
210
Crystal structure, 119, 120, 150, 154, 159, 173,
314
D
Debye plasmas, 56, 65
Density functional, 6, 16, 138, 193, 213, 214,
232, 244, 286, 306, 308, 331, 334, 335
Density matrix, 244, 392, 393, 395
Density variation, 332, 337–339, 344–349, 353
Diabatic atmospheric negative ion, 192, 193,
201
Dirac equation, 98, 231, 232, 361–364, 370,
371
E
Electron-collisional processes, 66
Enantiomer, 95–97
Energy approach, 57, 60, 61, 66, 229, 231, 236,
237
Enhancement factors, 243, 244, 255, 257–259
Evolution, 381–383, 391, 395, 401
Explicitly-correlated atomic wave functions,
29–33
Explosives, 44
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4
405
A
Ab initio calculation, 119, 135, 194–196, 199,
201, 253
Ab initio potential energy surface, 138, 179,
215
Ab initio study, 107, 135, 143, 194
Acylphloroglucinols, 281, 282
Adducts with explicit water molecules, 285,
323
Alkali borate, 108, 120, 123, 124, 138
Alkaloids, 306
Annihilation momentum density, 246, 251
Antimalarials, 305, 306, 318, 322, 323, 325
Arzanol, 281–283, 287, 290, 293, 294, 296,
297, 299–301
Atomic wave functions, 29
B
Basis set superposition error, 44, 194, 287
Bond critical point, 46, 48
Bond dissociation energy, 44, 48
Bond energy, 44
Bond order, 43, 44, 48, 50, 204
Borate, 107, 108, 112, 120, 128, 143, 144, 148,
159, 164, 165, 171, 174
Boric acid, 107, 108, 128, 130, 132, 143, 144,
148, 149, 151, 154, 155, 157, 158,
164–166, 169–172, 174
BSSE, 44, 50, 194, 287, 288, 299, 300
C
Casimir force, 373, 374, 377
Catalan numbers, 376, 378
Chemical bonding rule, 204–206, 208, 210
Chemical semantics, 3–7, 9, 18, 21, 23, 25
Chirality, 95–97, 100, 102, 103, 105
Compton diameter, 368, 371, 374, 377
Correlated Dissipative Ensemble (CDE),
381–383, 396, 400–402
Correlated Dissipative Structure (CDS), 381,
396, 397, 400–402
Counterpoise correction, 44, 50
Covalent bonding, 203, 204, 206, 207, 209,
210
Crystal structure, 119, 120, 150, 154, 159, 173,
314
D
Debye plasmas, 56, 65
Density functional, 6, 16, 138, 193, 213, 214,
232, 244, 286, 306, 308, 331, 334, 335
Density matrix, 244, 392, 393, 395
Density variation, 332, 337–339, 344–349, 353
Diabatic atmospheric negative ion, 192, 193,
201
Dirac equation, 98, 231, 232, 361–364, 370,
371
E
Electron-collisional processes, 66
Enantiomer, 95–97
Energy approach, 57, 60, 61, 66, 229, 231, 236,
237
Enhancement factors, 243, 244, 255, 257–259
Evolution, 381–383, 391, 395, 401
Explicitly-correlated atomic wave functions,
29–33
Explosives, 44
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4
405