Quantum Mechanical Foundations of Molecular Spectroscopy - Max Diem

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      List of Tables

      1 Chapter 1Table 1.1 Photon energies and spectroscopic rangesa.

      2 Chapter 5Table 5.1 Vibrational modes and assignments for chloroform, HCCl3.

      3 Chapter 8Table 8.1 Nuclearg‐factors, magnetogyric ratios, and spin moments for some sp...

      4 Chapter 9Table 9.1 Symbols of states for differentl and L values.Table 9.2 Transition, energies, term symbols, and wavelengths of the prominen...

      5 Chapter 10Table 10.1 Symbols of states for differentl and L values.

      List of Illustrations

      1 Chapter 1Figure 1.1 Description of the propagation of a linearly polarized electromag...Figure 1.2 (a) Plot of the intensity I radiated by a blackbody source as a f...Figure 1.3 Portion of the hydrogen atom emission in the visible spectral ran...Figure 1.4 Energy level diagram of the hydrogen atom. Transitions between th...

      2 Chapter 2Figure 2.1 Potential energy functions and analytical expressions for (a) mol...Figure 2.2 Panel (a): Wavefunctions

for n = 1, 2, 3, 4, and 5 drawn at the...Figure 2.3 (a) Representation of the particle‐in‐a‐box wavefunctions shown i...Figure 2.4 Wavefunctions of the two‐dimensional particle in a box for (a) n x Figure 2.5 (a) Particle in a box with infinite potential energy barrier. (b)...Figure 2.6 (a) Structure of 1,6‐diphenyl‐1,3,5‐hexatriene to be used as an e...Figure 2.7 Absorption spectra of nanoparticles as a function of particle siz...Figure 2.8 (a) An individual energy well with finite barrier height and a sl...

      3 Chapter 3Figure 3.1 Two state energy level diagrams used for the discussion of time‐d...Figure 3.2 Plot of the PiB ground‐state (trace a) and first excited‐state (t...Figure 3.3 Panel (a): Schematic energy level diagram of a 3‐level system in ...Figure 3.4 Schematic of a gas laser, consisting of the resonator structure, ...

      4 Chapter 4Figure 4.1 Definition of a diatomic harmonic oscillator of masses m 1 and m 2 ...Figure 4.2 Quadratic potential energy function V = ½ kx 2 for a diatomic mole...Figure 4.3 Schematic of allowed (solid arrows) and forbidden (dashed arrows)...Figure 4.4 Graphical representation of the orthogonality of vibrational wave...Figure 4.5 Potential energy function of a real diatomic molecule with dissoc...Figure 4.6 Comparison of energy levels for harmonic and anharmonic oscillato...Figure 4.7 (a) Raman spectrum of Br2. (b) Expanded region of the fundamental...

      5 Chapter 5Figure 5.1 Depiction of the atomic displacement vectors q i for the three nor...Figure 5.2 Energy ladder diagram for the water molecule within the harmonic ...Figure 5.3 (a) Observed infrared absorption spectrum of water. (b) Schematic...Figure 5.4 Depiction of the atomic displacement vectors q i for the four norm...Figure 5.5 Gaussian (a) and Lorentzian (b) line profiles. Notice that the ar...Figure 5.6 Dispersion of the refractive index (top) within an absorption pea...Figure 5.7 (a) Energy level diagram for a Stokes and anti‐Stokes Raman scatt...Figure 5.8 (a) Raman spectrum of chloroform as a neat liquid. (b) Expanded v...Figure 5.9 Atomic displacement vectors for (a) the symmetric –CCl3 stretchin...

      6 Chapter 6Figure 6.1 Definition of spherical polar coordinates.Figure 6.2 Graphical representation for the condition T(φ) = T(φ + b 2πFigure 6.3 (a) Energy level diagram for linear rotors. (b) Schematic rotatio...Figure 6.4 Simulated rotational spectrum of 35Cl–F at room temperature, usin...Figure 6.5 Schematic of the center‐of‐mass (COM) position in an oblate (a) a...Figure 6.6 Energy level diagram for (a) oblate and (b) prolate top rotors. S...Figure 6.7 (a) Observed rot–vibrational band envelopes in the infrared absor...Figure 6.8 (a) Rot–vibrational energy level diagram for a harmonic oscillato...Figure 6.9 Simulated rot–vibrational spectral band profiles for the deformat...

      7 Chapter 7Figure 7.1 (a) Plot of radial part of hydrogen wavefunctions in units of r/aFigure 7.2 Plot of first few spherical harmonic functions. Notice that the

Figure 7.3 Orbital energy eigenvalues and degeneracies for the hydrogen atom...Figure 7.4 Radial part of the wavefunctions (dashed lines) and radial distri...Figure 7.5 Energy level diagram and allowed electronic transitions for the h...Figure 7.6 (a) Energy level diagram of the hydrogen atom orbitals in the pre...Figure 7.7 Spatial, or orientational quantization of the orbital angular mom...

      8 Chapter 8Figure 8.1 (a) Definition of the angular momentum in terms of radius r and l...Figure 8.2 Energy of the α and β proton nuclear spin states as a f...Figure 8.3 (a) Energy level diagram for two noninteracting spins with shield...Figure 8.4 Spectral pattern observed for two interacting spins at lower (a) ...Figure 8.5 Spin–spin coupling patterns for (a) J AXX and (b) J AXXX spin syste...Figure 8.6 Reorientation of magnetization vector following a 90° pulse, view...Figure 8.7 (a) Simulated “free induction decay” (FID) and Fourier transforme...

      9 Chapter 9Figure 9.1 Energy level diagram of multi‐electron atoms, explaining the Aufb...Figure 9.2 Ionization energies (a) and atomic radii (b) for main group eleme...Figure 9.3 Vector addition schemes for (a) the total orbital angular momenta...Figure 9.4 Simplified energy level diagram of the Li atom and transitions in...

      10 Chapter 10Figure 10.1 (a) Overlap of the two 1s orbitals on nuclei a and b. The volume...Figure 10.2 Wavefunctions for the (a) bonding and (b) antibonding molecular ...Figure 10.3 (a) Energy level diagram of the MOs formed from the overlap of 2...Figure 10.4 Electron and spin populations in the two

MOs of the lowest‐ene...Figure 10.5 Observed (a) and simulated (b) vibronic
transition of molecular...Figure 10.E1 See Example 10.1 for details.Figure 10.6 Vibronic transition between the ground vibrational state of the ...Figure 10.7 (a) Approximate MO energy level diagram and UV transitions for a...Figure 10.8 (a) Approximate molecular orbital energy level diagram of the hi...Figure 10.9 (a) Energy level (Jablonski) diagram for fluorescence. (b) Energ...Figure 10.10 Schematic diagrams representing fluorescence (a), two‐photon fl...Figure 10.11 (a) Left (top) and right (bottom) circularly polarized light. (...Figure 10.12 Relationship between ORD and CD. Notice that the differential r...Figure 10.13 (a) CD (top) and UV absorption

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