T
Tautomer, 106, 107, 202, 203, 205, 208, 209,
219
Tautomerism, 205, 219
Taylor expansion, 54
Tectosilicates, 301, 312
Thermal contribution to enthalpy and entropy,
66
Thermal curing, 402–404, 418
Thermal stability, 428–430, 440, 442, 444, 453
Thermochemical reduction, 430, 436, 442
Thermo-optic coefficients (TOC), 407
Thermo-responsive polymer, 229, 235, 239,
250, 259
Thermo-responsive system, 226, 251, 256
Thiocyanic acid, 211
Thiols, 144
Third Harmonic Generation (THG), 140
Thiyl radical, 209, 211
Time-Dependent Density Functional Theory
(TD-DFT), 1, 26, 27, 29, 31, 40, 97,
116, 139, 145, 209
Time Resolved Spectroscopy, 259
Tip-enhanced Raman Spectroscopy, 350
Topological analysis of electron density, 320
TPA cross section, 147–149
TPE cross sections, 151
Transformation temperature, 436, 437, 441
Transition dipole moments, 147, 148, 150
Transition energies, 147
Transmission Electron Microscopy (TEM), 436
Transmission spectroscopy, 341
Tridymite, 461
Two-dimensional Correlation Spectroscopy
(2D CoS), 345
Two-Photon Excitation Fluorescence (TPEF),
140, 141, 151–153, 155, 156
U
Ultra-High Vacuum (UHV), 335, 341
Ultraviolet-Visible Spectroscopy (UV-Vis), 98,
103, 104, 107, 334
Uniform scaling (US), 49, 52, 65
Upconversion process, 427, 443, 450, 452
Upper Critical Solution Temperature (UCST),
226
V
Variation approach, 56
Vibrational spectroscopy, 199, 200, 219, 302,
303, 312, 457, 460, 464
Virtual Crystal Aproximation (VCA), 37
Visible light spectroscopy, 484
Visible range, 428, 436, 443, 444, 446, 449,
450
Vitreous SiO 2 , 458–463, 467–469, 471–473,
476, 479
Volume Phase Transition (VPT), 239
W
Waveguide, 401–409, 412, 413, 419–423
Wavenumber linear scaling (WLS), 49, 52, 72
Wilson-Decius-Cross method, 49, 52, 59
X
X-ray Absorption Spectroscopy, 334
X-ray diffraction (XRD), 200
X-ray Photoelectron Spectroscopy (XPS), 145,
378
Y
Young’s Modulus, 123, 125, 126, 134, 135
Z
Zachariasen theory, 458
Zeeman effect, 276, 278
Zeeman splitting, 278
Zeolite A, 303, 314, 323, 328
Zeolite framework, 303, 304, 308, 319, 320,
324
Zeolite Y, 303, 317, 325
Zero-point vibrational energy correction
(ZPVE), 66, 67, 69–72
Zero-point vibrational level, 203
524
Index
Tautomer, 106, 107, 202, 203, 205, 208, 209,
219
Tautomerism, 205, 219
Taylor expansion, 54
Tectosilicates, 301, 312
Thermal contribution to enthalpy and entropy,
66
Thermal curing, 402–404, 418
Thermal stability, 428–430, 440, 442, 444, 453
Thermochemical reduction, 430, 436, 442
Thermo-optic coefficients (TOC), 407
Thermo-responsive polymer, 229, 235, 239,
250, 259
Thermo-responsive system, 226, 251, 256
Thiocyanic acid, 211
Thiols, 144
Third Harmonic Generation (THG), 140
Thiyl radical, 209, 211
Time-Dependent Density Functional Theory
(TD-DFT), 1, 26, 27, 29, 31, 40, 97,
116, 139, 145, 209
Time Resolved Spectroscopy, 259
Tip-enhanced Raman Spectroscopy, 350
Topological analysis of electron density, 320
TPA cross section, 147–149
TPE cross sections, 151
Transformation temperature, 436, 437, 441
Transition dipole moments, 147, 148, 150
Transition energies, 147
Transmission Electron Microscopy (TEM), 436
Transmission spectroscopy, 341
Tridymite, 461
Two-dimensional Correlation Spectroscopy
(2D CoS), 345
Two-Photon Excitation Fluorescence (TPEF),
140, 141, 151–153, 155, 156
U
Ultra-High Vacuum (UHV), 335, 341
Ultraviolet-Visible Spectroscopy (UV-Vis), 98,
103, 104, 107, 334
Uniform scaling (US), 49, 52, 65
Upconversion process, 427, 443, 450, 452
Upper Critical Solution Temperature (UCST),
226
V
Variation approach, 56
Vibrational spectroscopy, 199, 200, 219, 302,
303, 312, 457, 460, 464
Virtual Crystal Aproximation (VCA), 37
Visible light spectroscopy, 484
Visible range, 428, 436, 443, 444, 446, 449,
450
Vitreous SiO 2 , 458–463, 467–469, 471–473,
476, 479
Volume Phase Transition (VPT), 239
W
Waveguide, 401–409, 412, 413, 419–423
Wavenumber linear scaling (WLS), 49, 52, 72
Wilson-Decius-Cross method, 49, 52, 59
X
X-ray Absorption Spectroscopy, 334
X-ray diffraction (XRD), 200
X-ray Photoelectron Spectroscopy (XPS), 145,
378
Y
Young’s Modulus, 123, 125, 126, 134, 135
Z
Zachariasen theory, 458
Zeeman effect, 276, 278
Zeeman splitting, 278
Zeolite A, 303, 314, 323, 328
Zeolite framework, 303, 304, 308, 319, 320,
324
Zeolite Y, 303, 317, 325
Zero-point vibrational energy correction
(ZPVE), 66, 67, 69–72
Zero-point vibrational level, 203
524
Index
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