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11.
F.X. Gadéa T. Leininger A.S. Dickinson 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2001,15(2):251-255
An improved ab initio calculation has been performed for the potential for the LiH a 3Σ+ state, using two very large basis sets. The Basis Set Superposition Error (BSSE) correction has been determined for both
basis sets and the non-Born-Oppenheimer correction estimated to be negligible. The best potential is approximately 10% deeper
than the previous estimate. Vibrational energies and scattering lengths have been calculated for 6,7LiH(D) with both potentials, with and without the BSSE correction, and also with an estimated potential expected to bracket
the true potential. The 7LiH scattering length is estimated to be (45 ± 4)a0 and hence the low-energy cross-section in the best a 3Σ+ potential is about half that calculated previously. Enhanced cooling by 7Li of trapped H atoms remains feasible.
Received 30 April 2001 相似文献
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Ab initio calculations were performed for LiH using a pseudopotential approach with CPP corrections and huge basis sets on both atoms. A wide range of 1,3Σ+ electronic adiabatic states have been investigated, from the ground state up to those dissociating into Li(5p)+H. Permanent and transition electric dipole moments are also considered for the first few excited states. Comparison with experiments and recent all-electron calculations, reveals an excellent global accuracy, only the bottom of the ground state being better described by all-electron approaches. Using almost identical basis sets, coupled cluster all-electron calculations are performed for the ground states of LiH+, LiH− and LiH. High care has been given to the correct relative position of the asymptotes, allowing for this rather complete set of accurate ab initio data to be useful for further molecular physics studies. 相似文献
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Vincent Mascitti Ralph P. Robinson Cathy Préville Benjamin A. Thuma Christopher L. Carr Matthew R. Reese Robert J. Maguire Michael T. Leininger André Lowe Claire M. Steppan 《Tetrahedron letters》2010,51(14):1880-5420
Several syntheses of C-5-spirocycle-containing C-glycosides are discussed. A multigram-scale synthesis capitalizing on a one-pot aldol-Cannizzaro sequence is described. Spiro oxetane formation using an unprotected penta-ol C-glycoside as substrate is also exemplified. Functional assessment of these compounds for potency and selectivity was evaluated at human SGLT2 and SGLT1. 相似文献
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Gian Luigi Bendazzoli Stefano Evangelisti Thierry Leininger 《International journal of quantum chemistry》2001,85(3):118-126
Positronium, the bound state of an electron and a positron, is an exactly soluble quantum system, similar to a light isotope of hydrogen. It can be studied using the finite basis quantum chemistry codes developed for atoms and molecules. In fact, positronium can be mimicked by two electrons with opposite spins, in the absence of any nucleus and having the sign of the Coulomb interaction reversed. The exact wave function has a cusp in the points of coalescence of the two particles (a “Coulomb peak”), and this fact makes the convergence of the total energy, as a function of the basis set size, extremely slow. For this reason, positronium can be used to test the convergence properties of the quantum chemistry methods used to describe the dynamic correlation. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
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In this paper we prove a combination theorem for Veech subgroups of the mapping class group analogous to the first Klein–Maskit
combination theorem for Kleinian groups in which two Fuchsian subgroups are amalgamated along a parabolic subgroup. As a corollary,
we construct subgroups of the mapping class group (for all genera at least 2), which are isomorphic to non-abelian closed
surface groups in which all but one conjugacy class (up to powers) is pseudo-Anosov.
Received: October 2004 Revision: April 2005 Accepted: April 2005
C.J.L.’s work was partially supported by an NSF postdoctoral fellowship. A.W.R’s work was partially supported by an NSF grant. 相似文献
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A Soibel SS Banerjee Y Myasoedov ML Rapparort E Zeldov S Ooi T Tamegai 《Pramana》2002,58(5-6):893-898
Using a novel differential magneto-optical imaging technique we investigate the phenomenon of vortex lattice melting in crystals
of Bi2Sr2CaCu2O8 (BSCCO). The images of melting reveal complex patterns in the formation and evolution of the vortex solid-liquid interface
with varying field (H)/temperature (T). We believe that the complex melting patterns are due to a random distribution of material disorder/inhomogeneities across
the sample, which create fluctuations in the local melting temperature or field value. To study the fluctuations in the local
melting temperature/field, we have constructed maps of the melting landscape T
m(H, r), viz., the melting temperature (T
m) at a given location (r) in the sample at a given field (H). A study of these melting landscapes reveals an unexpected feature: the melting landscape is not fixed, but changes rather
dramatically with varying field and temperature along the melting line. It is concluded that the changes in both the scale
and shape of the landscape result from the competing contributions of different types of quenched disorder which have opposite
effects on the local melting transition. 相似文献