Predictions by density functional

The assignment of the TR spectra were based on the known photochemistry of the aryl azides and comparison of the TR spectra vibrational frequencies to those predicted by density functional theory calculations for the likely photochemical intermediates. The good agreement between the experimental TR vibrational... 

Lu, X. and Lin, M. C. Bonding configurations of acetylene adsorbed on the Si(100)-2x 1 surface predicted by density functional cluster model calculations. Physical Chemistry Chemical Physics 2, 4213 1217 (2000). 

An impressive application of infrared and Raman spectroscopy was demonstrated in studies of superelectrophilic diprotonated thiourea, [H3NGSH jNfE 2+ 2AsFf,. The Raman spectrum (taken at — 110°C) corresponded reasonably well with calculated vibrational bands predicted by density functional theoiy.38 Coupled with computational methods for predicting vibrational frequencies, it is expected that vibrational spectroscopic techniques will be useful for the observations of these and other superelectrophiles. 

Fig. 4.9 D- and L-cysteine on the Au(17,ll,9) surface. Photoelectron diffraction has been used to determine the orientations of the N-C vectors white arrows) on the two surfaces. These match the orientations predicted by density functional theory. Reprinted with permission from [35]. Copyright 2006 American Physical Society...

NonAbelian groups require degeneracy in the one-electron spectra of the local potential of density-functional theory. Degeneracy is the driving force behind magnetism. Thus the icosahedral group of cluster science can spectacularly affect the magnetic moment of clusters, as predicted by density-functional theory. 

Figure 6.15 presents the geometry of the transition state for the dissociation of methane by a single nickel atom as it is predicted by density functional calculations, //act is the atom that dissociates from the CH4 molecule. The adsorption reaction can actually be written as the second-order process... 

However, N was found to create a rather deep acceptor level ( 0.2eV), although shallower than that predicted by density functional theory (0.4 eV), and had limited incorporation on lattice sites [74]. Various types of nitrogen sources including N2, NO, N2O, NH3, and Zn3N2 have been used depending on the growth technique, as elaborated below. 

The optimised interlayer distance of a concentric bilayered CNT by density-functional theory treatment was calculated to be 3.39 A [23] compared with the experimental value of 3.4 A [24]. Modification of the electronic structure (especially metallic state) due to the inner tube has been examined for two kinds of models of concentric bilayered CNT, (5, 5)-(10, 10) and (9, 0)-(18, 0), in the framework of the Huckel-type treatment [25]. The stacked layer patterns considered are illustrated in Fig. 8. It has been predicted that metallic property would not change within this stacking mode due to symmetry reason, which is almost similar to the case in the interlayer interaction of two graphene sheets [26]. Moreover, in the three-dimensional graphite, the interlayer distance of which is 3.35 A [27], there is only a slight overlapping (0.03-0.04 eV) of the HO and the LU bands at the Fermi level of a sheet of graphite plane [28,29],... 

Fournier, R., and A. E. DePristo. 1992. Predicted bond energies in peroxides and disulfides by density functional methods. J. Chem. Phys. 96, 1183. 

The mechanism of direct oxidation of cyclohexene to cyclohexanone by N20 mediated oxidation was analyzed by density functional theory (DFT) using B3LYP/6-31G approximation. A two-step reaction mechanism was predicted where the substituted 1,2,3-oxadiazoline ring system 5 forms as the first intermediate in the process before subsequent conversion to the cyclohexanone <1999JOC6710, 2003CC42, 2005MI177>. 

The relative stabilities of singlet and triplet electronic states of three different oxyallyl systems and the closed form of cyclopropanone, bicyclo[1.1.0]butanone, and bicyclo[2.1.0]pentan-5-one have been smdied by density-functional calculations (B3LYP/6-31G ). The results of these calculations are in good agreement with predictions of calculations based on multi-determinant methods. 

Prediction of Mossbauer Parameters by Density Functional Calculations... 

To summarize, we have reviewed recent density-functional-based investigations on molecular magnets that have been performed by our group during the last five years. While the ideal single-spin behavior seems to be well represented by density functional theory a significant amount of additional computational and theoretical work is required to have a predictive and accurate method for understanding the finer details of these systems. 

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