|
|
 |
| Авторизация |
|
|
|
| Поиск по указателям |
|
|
|
|
|
|
|
 |
|
|
|
| HyperChem Computational Chemistry |
|
|
|
| Предметный указатель |
TIP3P water model 62
Torsional angle rotation 174
Torsional angles 175
Torsional energy 187 189 194 211
Torsional potential 25
Torsions, improper 176
Total electron density 52
Total spin density 52
Trajectory phases 313
Trajectory, classical 328
Transition dipole 336
Transition state search 17 65 122 308
Transition states 32 133
Transition structures 307
Triple zeta 260
Triplet 112 218 232
Triplet ground states 45
Triplet open-shell ground states 38
Two-electron integral cutoff 113
Two-electron integrals 262
Two-electron integrals, format 114
Two-electron integrals, Raffenetti format 114
txt files, parameters 197
Types, atom 168 169
Typing rules, atom 170
UHF 37 44 112 227 230—234
United Atom force fields 28
United atoms 170 189 192 193
Units, force constants 183
Unpaired spins 37
Unrestricted Hartree — Fock (UHF) 37 112 230—234
Urey — Bradley term 102
| User interface 155
UV-visible spectra 39 125
UV-visible spectra, characteristic 147
UV-visible spectra, computing 331
UV-visible spectra, theory 331
Valence atomic orbitals 269
Valence state ionization energy (VSIE) 270
van der Waals 174 176 187 190 192 195 213
van der Waals interactions 26
Velocities, distribution of atom 73
Velocities, random distribution 312
Velocities, rescaling 314
Velocities, restart 312
Verlet algorithm 93
Vibrational analysis 124 143
Vibrational analysis and IR spectroscopy 332—338
Vicinal interactions 174 182
Virtual orbitals 41 44
VSIE 270
VSIE values, table 271
Walsh’s rules 41
Water box 202
Water model, TIP3P 62
Wave function 36
Wild-card approach, parameters 205
Woodward — Hoffmann rules 41
ZDO 273
Zero Differential Overlap (ZDO) 273
Zeta, double 260
Zeta, triple and quadruple 260
ZINDO/1 119 127 151 239 242 294—296
ZINDO/S 119 127 151 239 242 295—297
“**” atom type 205
|
|
|
| Реклама |
|
|
|
|
|
О проекте