378
Index
Resonance, 30
Resonance energy, 165, 168
Resonance parameters, 101
Resonance width, 165, 170
Rest mass, 53–55, 63, 64, 67, 71, 72
Rest-mass momentum, 56, 58
Runge–Kutta method, 168
Rydberg energy, 59
Rydberg states, 172
S
Scattering state function, 163, 165
Schrödinger, 3, 13–17, 19, 23–26, 29, 31, 33,
36, 37
Schrödinger equation, 164
Schrödinger representation, 55
Schwartzschild radius, 62
Screened H-like functions, 169
Selected trajectories, 66
Self-adjoint, 20–22, 34, 35
Semi-classical approach, 125
Semiempirical QCh methods (PM3 version),
289
Shape, 187
Shape resonance, 162
Short-circuited semiconductors, 344
Similarity function, 188
Single, 299
Single-determinant calculations, 261
Single-determinant computational schemes,
249, 254
Single-hydrogen terminated graphene
molecule, 297
Slater, 11
Somatic cells, 78
Sommerfeld, 9
sp 2 nanocarbons, 250
Space homogeneity, 68, 71
Space isotropy, 68
Space-time curvatures, 60
Space-time isotropy, 71
Spatial quantization, 257
Spatially extended molecular materials, 286
Spatio-temporal neumatic structure, 77, 78, 89
Spin, 71
Spin angular momentum, 57, 58, 62, 133
Spin contamination of unrestricted
single-determinant solutions, 253
Spin density matrix, 258
Spin momentum, 54, 55
Spin motion, 67, 72
Spin torque, 131
Spin-projected geometry optimization method,
260
Spinning motion, 53, 63, 64
Spinning orbit, 64
Spintronics, 131
SrTiO 3 perovskite, 221, 222, 225, 230, 231
Stability function, 186
Stabilization technique, 101
Stark effect, 161
Stark resonance of hydrogen atom, 170
Stark resonance of sodium atom, 172
Stationary nuclei, 12, 13, 17, 33
Stationary state, 8–10, 29, 30
Stem cells, 78
Stepwise elongation, 288
Stepwise hydrogenation, 267
Stepwise oxidation, 271
Stochastic electrodynamics, 64
Strain, 346
Stretched C–C bonds, 295, 299
Strong electric field, 161, 163
Strong nuclear force, 59, 66
Strongly stretched C–C bonds, 295
T
Tau, 59, 72
Teleodynamics, 79
Tensile deformation, 288, 290
Tension, 299
Theory of aromaticity, 249, 279
Theory of elasticity, 288
Thermal rate constants, 122
Thermodynamic limit, 331
Thermodynamic properties, 182
Time, 53, 72
Time coordinate, 55
Time homogeneity, 71
Topochemical character of the reaction, 286
Topochemical reactions, 285
Topological character, 292
Topological ‘quality’ of individual bonds, 294
Total energy, 339
Total number of effectively unpaired electrons,
253, 292, 294
Transport in bio-molecular environment, 361
Tricomi function, 105
Tricotage sheet, 291
Tricotage-like, 291
Tricotage-like character of the deformation,
291
Turning points for the classical motion, 165
Two deformational modes, 290
Two modes of deformation, 290
Index
Resonance, 30
Resonance energy, 165, 168
Resonance parameters, 101
Resonance width, 165, 170
Rest mass, 53–55, 63, 64, 67, 71, 72
Rest-mass momentum, 56, 58
Runge–Kutta method, 168
Rydberg energy, 59
Rydberg states, 172
S
Scattering state function, 163, 165
Schrödinger, 3, 13–17, 19, 23–26, 29, 31, 33,
36, 37
Schrödinger equation, 164
Schrödinger representation, 55
Schwartzschild radius, 62
Screened H-like functions, 169
Selected trajectories, 66
Self-adjoint, 20–22, 34, 35
Semi-classical approach, 125
Semiempirical QCh methods (PM3 version),
289
Shape, 187
Shape resonance, 162
Short-circuited semiconductors, 344
Similarity function, 188
Single, 299
Single-determinant calculations, 261
Single-determinant computational schemes,
249, 254
Single-hydrogen terminated graphene
molecule, 297
Slater, 11
Somatic cells, 78
Sommerfeld, 9
sp 2 nanocarbons, 250
Space homogeneity, 68, 71
Space isotropy, 68
Space-time curvatures, 60
Space-time isotropy, 71
Spatial quantization, 257
Spatially extended molecular materials, 286
Spatio-temporal neumatic structure, 77, 78, 89
Spin, 71
Spin angular momentum, 57, 58, 62, 133
Spin contamination of unrestricted
single-determinant solutions, 253
Spin density matrix, 258
Spin momentum, 54, 55
Spin motion, 67, 72
Spin torque, 131
Spin-projected geometry optimization method,
260
Spinning motion, 53, 63, 64
Spinning orbit, 64
Spintronics, 131
SrTiO 3 perovskite, 221, 222, 225, 230, 231
Stability function, 186
Stabilization technique, 101
Stark effect, 161
Stark resonance of hydrogen atom, 170
Stark resonance of sodium atom, 172
Stationary nuclei, 12, 13, 17, 33
Stationary state, 8–10, 29, 30
Stem cells, 78
Stepwise elongation, 288
Stepwise hydrogenation, 267
Stepwise oxidation, 271
Stochastic electrodynamics, 64
Strain, 346
Stretched C–C bonds, 295, 299
Strong electric field, 161, 163
Strong nuclear force, 59, 66
Strongly stretched C–C bonds, 295
T
Tau, 59, 72
Teleodynamics, 79
Tensile deformation, 288, 290
Tension, 299
Theory of aromaticity, 249, 279
Theory of elasticity, 288
Thermal rate constants, 122
Thermodynamic limit, 331
Thermodynamic properties, 182
Time, 53, 72
Time coordinate, 55
Time homogeneity, 71
Topochemical character of the reaction, 286
Topochemical reactions, 285
Topological character, 292
Topological ‘quality’ of individual bonds, 294
Total energy, 339
Total number of effectively unpaired electrons,
253, 292, 294
Transport in bio-molecular environment, 361
Tricomi function, 105
Tricotage sheet, 291
Tricotage-like, 291
Tricotage-like character of the deformation,
291
Turning points for the classical motion, 165
Two deformational modes, 290
Two modes of deformation, 290