2.1 RT-TDDFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
40
2.2 FD-TDDFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
42
3
Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
43
3.1 Comparison of RT-TDDFT and FD-TDDFT . . . . . . . . . . . . . .
43
4
Insights into Hot Electron Properties. . . . . . . . . . . . . . . . . . . . . . . .
48
5
Conclusions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
50
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
51
Part II Structure and Properties
Optimized Perturbation Theory for Calculating the Hyperfine
Line Shift and Broadening of Heavy Atoms in a Buffer Gas . . . . . . . .
55
Olga Yu. Khetselius
1
Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
55
2
Optimized Atomic Perturbation Theory and Advanced
Kinetic Theory of Spectral Lines . . . . . . . . . . . . . . . . . . . . . . . . . .
58
3
Relativistic Many-Body Perturbation Theory with the Kohn-Sham
Zeroth Approximation and the Dirac-Sturm Method . . . . . . . . . . . . .
62
3.1 Relativistic Many-Body Perturbation Theory
with the Kohn-Sham Zeroth Approximation. . . . . . . . . . . . . . .
62
3.2 The Dirac-Sturm Approach . . . . . . . . . . . . . . . . . . . . . . . . . .
65
4
Shift and Broadening of Hyperfine Spectral Lines
for Multielectron Atoms in an Atmosphere of a Buffer Gas . . . . . . . .
67
4.1 Shift and Broadening of the Thallium and Ytterbium
Hyperfine Lines in an Atmosphere of the Inert Gas . . . . . . . . .
67
4.2 Shift and Broadening of the Alkali Atom Hyperfine
Lines in an Atmosphere of the Inert Gas . . . . . . . . . . . . . . . . .
71
5
Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
73
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
74
Proton Quantum Confinement on Symmetric Dimers of Ammonia
and Lower Amine Homologs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
77
Jake A. Tan, Jheng-Wei Li and Jer-Lai Kuo
1
Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
77
2
Calculation Methods. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
79
2.1 Density Functional Methods. . . . . . . . . . . . . . . . . . . . . . . . . .
80
2.2 Ab Initio Path Integral Molecular Dynamics (PIMD) . . . . . . . .
81
2.3 Vibrational Hamiltonian at Reduced Dimensions . . . . . . . . . . .
83
3
Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
84
3.1 An Intuitive Trend Based on a Static Picture . . . . . . . . . . . . . .
84
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Contents