Density functional theory (DFT) technique is the most commonly used approach when it comes to computation of vibrational spectra
of molecular species. In this study, we compare anharmonic spectra of several organic molecules such as allene, propyne, glycine,
and imidazole, computed from ab initio MP2 potentials and DFT potentials based on commonly used BLYP and B3LYP functionals.
Anharmonic spectra are obtained using the direct vibrational self-consistent field (VSCF) method and its correlation-corrected
extension (CC-VSCF). The results of computations are compared with available experimental data. It is shown that the most
accurate vibrational frequencies are obtained with the MP2 method, followed by the DFT/B3LYP method, while DFT/BLYP results
are often unsatisfactory.
Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue. 相似文献
The ability of generating arbitrary surface plasmon (SP) profiles in a controllable manner is of particular interest in designing plasmonic imaging, lithography and forcing devices. During the past decades, holography has gained enormous interest and achievements in free‐space three‐dimensional displays. Here, by applying a two‐dimensional version of holography, we experimentally demonstrate a generic method to control the SP profiles. Through controlling the orientation angles of two separated slits under circular polarization incidence, the amplitude and phase of the excited SPs can be freely manipulated, which allows direct generation of the desired SP profiles. A series of controllable SP holography schemes are theoretically and experimentally demonstrated, where the holographic SP profiles with high imaging quality can be dynamically modulated by varying the circular polarization handedness or orientation angle of linear polarization. The universality and simplicity of the proposed design strategies would offer promising opportunities for practical plasmonic applications.
Covariance is a useful property for handling supergravity theories. In this paper, we prove a covariance property of supergravity field equations: under reasonable conditions, field equations of supergravity are covariant modulo other field equations. We prove that for any supergravity there exist such covariant equations of motion, other than the regular equations of motion, that are equivalent to the latter. The relations that we find between field equations and their covariant form can be used to obtain multiplets of field equations. In practice, the covariant field equations are easily found by simply covariantizing the ordinary field equations. 相似文献
In multi-echo imaging sequences like fast spin echo (FSE), the point spread function (PSF) in the phase encoding direction contains significant secondary peaks (sidebands). This is due to discontinuities in adjacent k-space data obtained at different echo times caused by T2 decay, and leads to ghosting and hence reduced image quality. Recently, utilising multiple coils for signal reception has become the standard configuration for MR systems due to the additional flexibility that parallel imaging (PI) methods can provide. PI methods generally obtain more data than is required to reconstruct an image. Here, this redundancy in information is exploited to reduce discontinuity-related ghosting in FSE imaging. Adjacent phase encoded k-space lines are acquired at different echo times alternately in the regions of discontinuity (called ‘feathering’). This moves the resulting ghost artefacts to the edges of the field of view. This property of the ghost then makes them amenable to removal using PI methods. With ‘feathered’ array coil data it is possible to reconstruct data over the region of the discontinuity from both echo times. By combining this data, a significant reduction in ghosting can be achieved. We show this approach to be effective through simulated and acquired MRI data. 相似文献
