Molecular field splitting

Continuum theory has also been applied to analyse tire dynamics of flow of nematics [77, 80, 81 and 82]. The equations provide tire time-dependent velocity, director and pressure fields. These can be detennined from equations for tire fluid acceleration (in tenns of tire total stress tensor split into reversible and viscous parts), tire rate of change of director in tenns of tire velocity gradients and tire molecular field and tire incompressibility condition [20]. 

Force fields split naturally into two main classes all-atom force fields and united atom force fields. In the former, each atom in the system is represented explicitly by potential functions. In the latter, hydrogens attached to heavy atoms (such as carbon) are removed. In their place single united (or extended) atom potentials are used. In this type of force field a CH2 group would appear as a single spherical atom. United atom sites have the advantage of greatly reducing the number of interaction sites in the molecule, but in certain cases can seriously limit the accuracy of the force field. United atom force fields are most usually required for the most computationally expensive tasks, such as the simulation of bulk liquid crystal phases via molecular dynamics or Monte Carlo methods (see Sect. 5.1). 

Molecular g value, axial and rhombic zero field splitting, exchange interaction... 

De Groot, M.S. and Van der Waals, J.H. 1960. Paramagnetic resonance in phosphorescent aromatic hydrocarbons. II Determination of zero-field splitting from solution spectra. Molecular Physics 3 190-200. 

Therefore, ionization events occurring at lower I.P. appear more interesting since they involve the d-type metal-centered orbitals and correspond to the dn configurations in the ligand-field splitting patterns appropriate to the molecular symmetry of M(CO)n, Thus we have one ionization band with multiplet structure, at 7.52 and 7.88 eV, from the t%g configuration of octahedral V(CO)6 (21), one narrow band at 8.42 eV from in octahedral Cr(CO)6 (22), two bands of equal intensity at 8.60... 

Loss of degeneracy of energy levels of molecular entities due to lower site symmetry created by a crystalhne environment this term is not synonymous with hgand field splitting. See Ligand Field Splitting Comm, on Photochem. (1988), Pure and Appl. Chem. 60, 1055. 

The loss of degeneracy of atomic or molecular levels in a molecular entity with a given symmetry by the attachment or removal of ligands to produce reduced symmetries. Ligand field theory treats metal ligand complexation as a consequence of molecular orbital formation, whereas crystal field splitting considers ligands as point... 

The transitions in the X-band ESR spectra of triplet species occur in two regions. The so-called Anis = 1 region represents transitions between energetically adjacent pairs of the three triplet sublevels. These are characterized by two so-called zero-field splitting parameters, D and E. The parameter D is inversely proportional to the cube of the average separation of the electron spins, and E is related to the molecular symmetry. The number of lines depends on the molecular symmetry. If all three magnetic axes of the molecular carrier of the spectrum are distinct, the spectrum in the Anis = 1 region will show six major resonances, plus any hyperfine lines that may be visible. If two of the principle axes are equivalent by symmetry, only four lines will be observed. In the latter case, the parameter E has the value of... 

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