Electron nuclear dynamics structural properties

Wigner rotation/adiabatic-to-diabatic transformation matrices, 92 Electronic structure theory, electron nuclear dynamics (END) structure and properties, 326-327 theoretical background, 324-325 time-dependent variational principle (TDVP), general nuclear dynamics, 334-337 Electronic wave function, permutational symmetry, 680-682 Electron nuclear dynamics (END) degenerate states chemistry, xii-xiii direct molecular dynamics, structure and properties, 327 molecular systems, 337-351 final-state analysis, 342-349 intramolecular electron transfer,... 

Solid-state nuclear magnetic resonance (NMR) has been extensively used to assess structural properties, electronic parameters and diffusion behavior of the hydride phases of numerous metals and alloys using mostly transient NMR techniques or low-resolution spectroscopy [3]. The NMR relaxation times are extremely useful to assess various diffusion processes over very wide ranges of hydrogen mobility in crystalline and amorphous phases [3]. In addition, several borohydrides [4-6] and alanates [7-11] have also been characterized by these conventional solid-state NMR methods over the years where most attention was on rotation dynamics of the BHT, A1H4, and AlHe anions detection of order-disorder phase transitions or thermal decomposition. There has been little indication of fast long-range diffusion behavior in any complex hydride studied by NMR to date [4-11]. 

The analysis of nuclear relaxation has provided a wealth of information about structural and dynamic properties of molecules. Particularly, in the case of metalloproteins carrying unpaired electron(s), dynamic nature of the molecule is sharply manifested in paramagnetic relaxation observed on paramagnetically shifted NMR signals. The field dependence of NMR signals arising from MbCO (S = 0), met-cyano Mb (S — 1/2), deoxy Mb (S — 2), and met-aquo Mb... 

The dynamics of etectron-fransfer have also been treated (M.J. Weaver and F.A. Schultz), namely in die framework of the control of the electron-transfer rates by the interplay of donor-acceptor coupling and nuclear dynamics, the comparison of the kinetic properties of molecular redox reagents and electrode surfaces, and the relationships between structure and electrochemical reactivity. 

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