Imaginary part spectrum

It is possible to understand the fine structure in the reflectivity spectrum by examining the contributions to the imaginary part of the dielectric fiinction. If one considers transitions from two bands (v c), equation A1.3.87 can be written as... 

The observable NMR signal is the imaginary part of the sum of the two steady-state magnetizations, and Mg. The steady state implies that the time derivatives are zero and a little fiirther calculation (and neglect of T2 tenns) gives the NMR spectrum of an exchanging system as equation (B2.4.6)). 

To verify effectiveness of NDCPA we carried out the calculations of absorption spectra for a system of excitons locally and linearly coupled to Einstein phonons at zero temperature in cubic crystal with one molecule per unit cell (probably the simplest model of exciton-phonon system of organic crystals). Absorption spectrum is defined as an imaginary part of one-exciton Green s function taken at zero value of exciton momentum vector... 

For each EA spectrum, the transmission T was measured with the mechanical chopper in place and the electric field off. The differential transmission AT was subsequently measured without the chopper, with the electric field on, and with the lock-in amplifier set to detect signals at twice the electric-field modulation frequency. The 2/ dependency of the EA signal is due to the quadratic nature of EA in materials with definite parity. AT was then normalized to AT/T, which was free of the spectral response function. To a good approximation [18], the EA signal is related to the imaginary part of the optical third-order susceptibility ... 

The half-width (at half-height) and the shift of any vibrational-rotational line in the resolved spectrum is determined by the real and imaginary parts of the related diagonal element TFor linear molecules the blocks of the impact operator at k = 0,2 correspond to Raman scattering and that at k = 1 to IR absorption. The off-diagonal elements in each block T K, perform interference between correspond-... 

Although this eliminates negative contributions, since the imaginary part of the spectrum is also incorporated in the absolute-value mode, it produces broad dispersive components. This leads to the broadening of the base of the peaks ( tailing ), so lines recorded in the absolute-value mode are usually broader and show more tailing than those recorded in the pure absorption mode. 

The matrix obtained after the F Fourier transformation and rearrangement of the data set contains a number of spectra. If we look down the columns of these spectra parallel to h, we can see the variation of signal intensities with different evolution periods. Subdivision of the data matrix parallel to gives columns of data containing both the real and the imaginary parts of each spectrum. An equal number of zeros is now added and the data sets subjected to Fourier transformation along I,. This Fourier transformation may be either a Redfield transform, if the h data are acquired alternately (as on the Bruker instruments), or a complex Fourier transform, if the <2 data are collected as simultaneous A and B quadrature pairs (as on the Varian instruments). Window multiplication for may be with the same function as that employed for (e.g., in COSY), or it may be with a different function (e.g., in 2D /-resolved or heteronuclear-shift-correlation experiments). 

The frequency-domain spectrum is computed by Fourier transformation of the FIDs. Real and imaginary components v(co) and ifi ct>) of the NMR spectrum are obtained as a result. Magnitude-mode or powermode spectra P o)) can be computed from the real and imaginary parts of the spectrum through application of the following equation ... 

Absolute-value-mode spectrum The spectrum is produced by recording the square root of the sum of the squares of the real R) and imaginary (/) parts of the spectrum R + f). 

Ifourth(fd, 2 Q) was multiplied with a window function and then converted to a frequency-domain spectrum via Fourier transformation. The window function determined the wavenumber resolution of the transformed spectrum. Figure 6.3c presents the spectrum transformed with a resolution of 6cm as the fwhm. Negative, symmetrically shaped bands are present at 534, 558, 594, 620, and 683 cm in the real part, together with dispersive shaped bands in the imaginary part at the corresponding wavenumbers. The band shapes indicate the phase of the fourth-order field c() to be n. Cosine-like coherence was generated in the five vibrational modes by an impulsive stimulated Raman transition resonant to an electronic excitation. 

The most intense 826-cm band is broader than the other bands. The broadened band suggests a frequency distribution in the observed portion of the surface. Indeed, the symmetric peak in the imaginary part of the spectrum is fitted with a Gaussian function rather than with a Lorenz function. The bandwidth was estimated to be 56 cm by considering the instrumental resolution, 15 cm in this particular spectrum. This number is larger than the intrinsic bandwidth of the bulk modes [50]. 

The imaginary part of %a(co) proportional to the absorption spectrum for impurity bond vibrations is specified by the relation ... 

Figure 18A shows the Fourier spectra thus obtained. The real and imaginary parts correspond to the elastic and viscous components of the DOPC thin film, respectively. We can see that the spectrum is composed not only from the fundamental (coo) but also from the higher (2harmonic components. Such a trend indicates that the DOPC thin film exhibits rather large nonlinearity in the viscoelastic characteristics. 

Figure 6.14 EXAFS and Fourier transform of rhodium metal, showing a) the measured EXAFS spectrum, b) the uncorrected Fourier Transform according to equation (6-10), c) the first Rh-Rh shell contribution being the inverse of the main peak in the Fourier Transform, and d) the phase- and amplitude-corrected Fourier Transform according to (6-11). The Fourier transform is a complex function, and hence the transforms give the magnitude of the transform (the positive and the negative curve are equivalent) as well as the imaginary part, which oscillates between the magnitude curves (from Martens (361).

Identify individual contributions to the Fourier transform and use these to construct a set of parameters that gives acceptable fits to the spectrum %(k), the magnitude and the imaginary part of the Fourier transforms. 

We then turn to the question of how to eliminate the spin-orbit interaction in four-component relativistic calculations. This allows the assessment of spin-orbit effects on molecular properties within the framework of a single theory. In a previous publication [13], we have shown how the spin-orbit interaction can be eliminated in four-component relativistic calculations of spectroscopic properties by deleting the quaternion imaginary parts of matrix representations of the quaternion modified Dirac equation. We show in this chapter how the application of the same procedure to second-order electric properties takes out spin-forbidden transitions in the spectrum of the mercury atom. Second-order magnetic properties require more care since the straightforward application of the above procedure will extinguish all spin interactions. After careful analysis on how to proceed we... 

The spectral line shape in CARS spectroscopy is described by Equation (6.14). In order to investigate an unknown sample, one needs to extract the imaginary part of to be able to compare it with the known spontaneous Raman spectrum. To do so, one has to determine the phase of the resonant contribution with respect to the nonreso-nant one. This is a well-known problem of phase retrieval, which has been discussed in detail elsewhere (Lucarini et al. 2005). The basic idea is to use the whole CARS spectrum and the fact that the nonresonant background is approximately constant. The latter assumption is justihed if there are no two-photon resonances in the molecular system (Akhmanov and Koroteev 1981). There are several approaches to retrieve the unknown phase (Lucarini et al. 2005), but the majority of those techniques are based on an iterative procedure, which often converges only for simple spectra and negligible noise. When dealing with real experimental data, such iterative procedures often fail to reproduce the spectroscopic data obtained by some other means. 

In the cellular multiple scattering model , finite clusters of atoms are subjected to condensed matter boundary conditions in such a manner that a continuous spectrum is allowed. They are therefore not molecular calculations. An X type of exchange was used to create a local potential and different potentials for up and down spin-states could be constructed. For uranium pnictides and chalcogenides compounds the clusters were of 8 atoms (4 metal, 4 non-metal). The local density of states was calculated directly from the imaginary part of the Green function. The major features of the results are ... 

In this section we have described the calculation of u (1) and 1) with TDDFT perturbed by a magnetic field. These quantities, in combination with u/0) and (0) obtained from an unperturbed TDDFT calculation, can be used with Eqs. (11, 17, 30, or 32) as appropriate to evaluate, respectively, Bj, Aj, Cj 1, or C/° 2 and thus an MCD spectrum using Eq. (33). We have explicitly avoided orbitally degenerate ground states and therefore cannot yet calculate classical C terms. This problem will be discussed in Section II.C.4 but before doing so, we will describe the calculation of MCD intensity from the imaginary part of the Verdet constant where the MCD intensity itself is calculated rather than parameters associated with the various MCD terms. 

The term parameters of the lowest two allowed transitions of ethene calculated with different methods and different choices of computational parameters (48,51,98,105) are summarized in Table I. Included in the table are results obtained with four different basis sets. In combination with these basis sets the MCD parameters were obtained in the transition-based approach through solution of Eq. (60) by direct numerical solution (labeled Direct in Table I) and by expansion in a set of transition densities according to Eq. (72) (labeled SOS ). In some cases approximate forms of the A(1) and B(1) matrices were used (labeled Approx, see Eq. (64) and the discussion following it). MCD parameters derived from a fit to a spectrum obtained by calculation of the imaginary part of the Verdet constant are labeled as Im[V]. The parameters obtained from a fit to the spectrum obtained from the approximate form of Im[V] (see Section... 

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