Energy level parameter values

Variation Across the Lanthanide Series of Energy Level Parameter Values. 231... 

Energy level parameter values calculated for the R (aquo) ions (in cm )... 

Table VI. Estimated Values of Energy Level Parameters for Parametric Model, in cm-1.

Values of the energy level parameters obtained from a fit to lanthanide solution absorption spectra are given in table 24.2 (Carnall et al., 1968a). While more accurate values can now be derived from a consistent treatment of data in crystals, the indicated results constitute a useful set for computing eigenvectors of states in intermediate coupling as required in the intensity calculations to be discussed next. 

II energy values where the energy is between Ef j and E and where the value of the opriate array element H( ) is greater than some minimum value (e.g. 20). In other is, that particular energy level must have been visited at least twenty times during iimulation. The following two parameters are now calculated ... 

A plot of the spaeing between neighboring energy levels versus vj should be linear for values of vj where the harmonie and first overtone terms dominate. The slope of sueh a plot is expeeted to be -2h(cox)j and the small -vj intereept should be h[cOj - 2(cox)j]. Sueh a plot of experimental data, whieh elearly ean be used to determine the coj and (cox)j parameter of the vibrational mode of study, is shown in the figure below. 

In the CNDO/2 approach as originally implemented, ab initio (orbital-level) calculated values of the energies mentioned below are used in determining the requisite parameters. In the later CNDO/S method, experimental values of these energies are employed. Briefly, in any CNDO method ... 

Th ere are sim ilar expression s for sym m etry related in tegrals (sslyy), etc. For direct comparison with CNDO, F is computed as in CNDO. The other INDO parameters, and F, are generally obtained [J. I. Slater, Quantum Theory of Atomic Structure, McGraw-Hill Book Company, Vol. 1, New York, I960.] from fits to experimental atomic energy levels, although other sources for these Slater-Con don parameters are available. The parameter file CINDO.ABP contains the values of G and F (columns 9 and 10) in addition to the CNDO parameters. 

Prediction of the energy level structure for Pu2+ (5f ) is of particular interest since no spectra for this valence state of Pu have been reported. On the basis of what is known of the spectra of Am2+ (26), Cf2" (27), and Es2+ (28), there appears to be evidence for a very small crystal-field splitting of the free-ion levels. Such evidence encourages use of a free-ion calculation in this particular case. The parameter values selected are indicated in Table V. Based on the systematics given by Brewer (19), the first f- d transition should occur near 11000 cm-, so the f- -f transitions at higher energies would be expected to be at least partially obscured. A... 

Unlike the values of values of electron work function always refer to the work of electron transfer from the metal to its own point of reference. Hence, in this case, the relation established between these two parameters by Eq. (29.1) is disturbed. The condition for electronic equilibrium between two phases is that of equal electrochemical potentials jl of the electrons in them [Eq. (2.5)]. In Eig. 29.1 the energies of the valence-band bottoms (or negative values of the Fermi energies) are plotted downward relative to this common level, in the direction of decreasing energies, while the values of the electron work functions are plotted upward. The difference in energy fevels of the valence-band bottoms (i.e., the difference in chemical potentials of the... 

Fig. 2. Temperature dependence of the HS fraction % according to the Ising model. The employed parameter values are = 150 K, Aj = Aj = 500 cm and X = — 100 em h Here, Aj and Aj are the orbital energy differences between the and levels and between the Bj and levels, respectively, X being the spin-orbit coupling constant. The model parameters A, Aj, and X determine the value of AG. The levels result from the HS iron(II) ground state in orthorhombic symmetry according to Bj -1- B2 + B. The figures on the curves specify the values of...

In most applications, the reduced mass is sufficiently close in value to the electronic mass that it is customary to replace fx in the expressions for the energy levels and wave functions by m. The parameter /fjte is... 

As for equilibrium values of as and P they are mainly dependent on relations between such parameters of the systems as initial electric conductivity of adsorbent, concentration of chemisorbed particles, reciprocal position of the energy levels of absorbate and adsorbent. Thus, during acceptor adsorption in case of small concentration of adsorption particles one can use (1.82) and (1.84) to arrive to expressions for equilibrium values of ohmic electric conductivity and the tangent of inclination angle of VAC ... 

When parameters of the Pariser-Parr-Pople configuration interaction molecular orbital (PPP-CI MO) method were modified so as to reproduce the Aol)s values for l,3-di(5-aryl-l,3,4-oxadiazol-2-yl)benzenes 16 and 17, the calculated HOMO and LUMO energy levels corresponded with the experimental ionization potential and electron affinity values. The relationships between the electrical properties and molecular structures for the dyes were investigated. The absorption maximum wavelengths for amorphous films were found to be nearly equal to those for solution samples <1997PCA2350>. 

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