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361.
Pure rotational transitions in the ground vibrational state have been measured for H212C18O, H212C17O, H213C18O, and H213C17O in the frequency region 8–75 GHz. These have included both Q- and R-branch transitions, and have permitted accurate evaluation of rotational constants and several quartic centrifugal distortion constants for each species. These in turn have permitted the prediction of several transitions of possible use in radioastronomy. 相似文献
362.
The electronic structure of the low-lying valence states of the polyatomic free radical methylene (CH2) is investigated at two different geometries using multiconfigurational self-consistent field (MC SCF) and multiconfigurational random phase approximation (MC TDHF MC RPA) techniques. Oscillator strengths and polarizabilities of CH2 are also examined with the MC TDHF MC RPA. 相似文献
363.
By examining the exact operator Oλ+ which is the solution of the equations of motion-Green's function method, we rederive expressions for non-reference (usually excited) state properties. Hence, additional useful information such as state expectation values, oscillator strengths, and frequency dependent and independent polarizabilities may be easily obtained from an equation of motion-Green's function calculation. With the multiconfigurational random phase approximation (MCRPA), which is equivalent to the multiconfigurational time dependent Hartree-Fock (MCTDHF), excitation energies, oscillator strengths, and excitation operators from the ground states are obtained for the low-lying valence (under 10 eV above the ground state) states of CO at the experimental ground state equilibrium geometry. We apply these techniques to obtain the excited state dipole moments for and oscillator strengths between the A 1Π, a 3Π, a′ 3Σ+, and d 3Δ states of CO and compare our results to other calculations and experiments. 相似文献
364.
A measurement of the Lamb shift in muonic hydrogen yields a charge radius of the proton that is smaller than the CODATA value by about 5 standard deviations. We explore the possibility that new scalar, pseudoscalar, vector, and tensor flavor-conserving nonuniversal interactions may be responsible for the discrepancy. We consider exotic particles that, among leptons, couple preferentially to muons and mediate an attractive nucleon-muon interaction. We find that the many constraints from low energy data disfavor new spin-0, spin-1, and spin-2 particles as an explanation. 相似文献
365.
The atomic stick-slip behavior of a Pt tip sliding on a Au(111) surface is studied with atomic force microscopy (AFM) experiments and accelerated (i.e., reduced sliding speed) molecular dynamics (MD) simulations. The MD and AFM conditions are controlled to match, as closely as possible, the geometry and orientation, load, temperature, and compliance. We observe clear stick-slip without any damage. Comparison of both MD and AFM results with the thermally activated Prandtl-Tomlinson model shows that MD results at the highest speeds are not in the thermally activated regime. At lower speeds, within the thermally activated regime, AFM and MD provide consistent energetics, but attempt frequencies differ by orders of magnitude. Because this discrepancy lies in attempt frequencies and not energetics, atomistic details in MD simulations can be reliably used in interpreting AFM data if the MD speeds are slow enough. 相似文献
366.
The total synthesis of a stereoisomer of 8-deshydroxyajudazol B (4), the putative biosynthetic intermediate of the ajudazols A (1) and B (2), is described. The key steps in the synthesis included an intramolecular Diels-Alder (IMDA) reaction to secure the isochromanone fragment, a novel selective acylation/O,N-shift to give a hydroxyamide which was cyclized to the oxazole and a high yielding Sonogashira coupling to form the C18-C19 bond. Partial alkyne reduction then afforded the target 4. 相似文献
367.
Danny E. P. Vanpoucke Patrick Bultinck Isabel Van Driessche 《Journal of computational chemistry》2013,34(5):405-417
In this work, a method is described to extend the iterative Hirshfeld‐I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudopotential‐based electron density distributions, and it is shown that high‐quality results are obtained for both molecules and solids, such as ceria, diamond, and graphite. The use of grids containing (precalculated) electron densities makes the implementation independent of the solid state or quantum chemical code used for studying the system. The extension described here allows for easy calculation of atomic charges and charge transfer in periodic and bulk systems. The conceptual issue of obtaining reference densities for anions is discussed, and the delocalization problem for anionic reference densities originating from the use of a plane wave basis set is identified and handled. © 2012 Wiley Periodicals, Inc. 相似文献
368.
Danny E. P. Vanpoucke Isabel Van Driessche Patrick Bultinck 《Journal of computational chemistry》2013,34(5):422-427
The issues raised in the comment by Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO $$_3$$ , and La $$_2$$ Ce $$_2$$ O $$_7$$ , using our previously presented method for calculating Hirshfeld‐I charges in solids (Vanpoucke et al., J. Comput. Chem. doi: 10.1002/jcc.23088). It is shown that the use of pseudovalence charges is sufficient to retrieve the full all‐electron Hirshfeld‐I charges to good accuracy. Furthermore, we present timing results of different systems, containing up to over 200 atoms, underlining the relatively low cost for large systems. A number of theoretical issues are formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on “expectations” for atomic charges. © 2012 Wiley Periodicals, Inc. 相似文献
369.
We consider the construction of the basic bundle gerbe on SU(n) introduced by Meinrenken and show that it extends to a range of groups with unitary actions on a Hilbert space including U(n) and Up(H), the Banach Lie group of unitaries differing from the identity by an element of a Schatten ideal. In all these cases we give an explicit connection and curving on the basic bundle gerbe and calculate the real Dixmier–Douady class. Extensive use is made of the holomorphic functional calculus for operators on a Hilbert space. 相似文献
370.