Field gradient molecular

Once an approximation to the wavefunction of a molecule has been found, it can be used to calculate the probable result of many physical measurements and hence to predict properties such as a molecular hexadecapole moment or the electric field gradient at a quadrupolar nucleus. For many workers in the field, this is the primary objective for performing quantum-mechanical calculations. But from... 

If the field gradient has no axial symmetry, then a more complicated expression is found, involving an asymmetry parameter which is often moderate. In particular, the study of this parameter has been useful for the determination of resonance structures and for the understanding of the bonding in solid iodine. The contribution of each of the molecular electrons to q is given by a relation of the form... 

J. G., De Lange, G. A. Molecular solutes in nematic liquid crystals orientational order and electric field gradients. Chem. Phys. Lett. 1983, 99, 271-274. 

Marathe, V.R., Trautwein, A. Calculation of charge density, electric field gradient and internal magnetic field at the nuclear site using molecular orbital cluster theory. In Thosar,... 

In this chapter we will focus on molecular ordering and confinement effects in pores. Diffusion experiments with the pulse-field gradient method ([162-165] and references therein) and characterization of the surface properties using NMR of noble gases such as 129Xe ([166-171] and references therein), or 83Kr [172], will be omitted due to excellent reviews that have appeared quite recently in these areas. 

Superoxide ions, 02, are readily formed by the transfer of electrons from Fs centers on MgO or from Mo(V) on Mo/Si02 to molecular oxygen (7, 9). The value of g3 for 02 is particularly sensitive to the crystal field gradient at the surface and thus varies from one metal oxide to another (10). In fact, the spectrum of 01 on MgO indicates that the ions are held at four distinctly different sites (11,12). The oxygen-17 hyperfine splitting (Table I) for 170170- on MgO confirms that both oxygen atoms are equivalent, on supported molybdenum the atoms are nonequivalent, suggesting a peroxy-type bond to the metal (7,13). 

Solid state 2H NMR parameters are almost exclusively governed by the quadrupole interaction with the electric field gradient (EFG) tensor at the deuteron site.1 8 The EFG is entirely intramolecular in nature. Thus molecular order and mobility are monitored through the orientation of individual C-2H bond directions. Therefore, 2H NMR is a powerful technique for studying local molecular motions. It enables us to discriminate different types of motions and their correlation times over a wide frequency range. Dynamics of numerous polymers has been examined by solid state 2H NMR.1 3,7,9 Dynamic information on polypeptides by NMR is however limited,10 26 although the main-chain secondary structures of polypeptides in the solid have been extensively evaluated by 13C and 15N CP/MAS NMR.27,28... 

---