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1.
Ab initio calculations are presented for the [F?; e+] and [CN?; e+] complexes. Positron affinities of 4.99 and 3.79 eV are obtained for F? and CN?, respectively. The excitation energies to the low-lying excited states of the positron complexes are also calculated. 相似文献
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Frederick MO Mulder JA Tracey MR Hsung RP Huang J Kurtz KC Shen L Douglas CJ 《Journal of the American Chemical Society》2003,125(9):2368-2369
A copper-catalyzed new C-N bond formation involving a sp-hybridized carbon is described here leading to a facile entry for syntheses of chiral ynamides. This direct N-alkynylation of amides should have a significant impact on the future development of synthetic methodologies employing ynamides. 相似文献
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MNDO and AMI calculations, including configuration interactions, were performed on cycloheptatriene (2), 1,6-methano[10]annulene (3), and the tautomeric elassovalenes (4), (5), and (6). The goal of this study is to examine these systems and assess indicators of the importance of through space (homoaromatic) interactions. It is established that the two-center energy partitioning terms are capable of detecting favorable (negative two-center term) through space interactions. In cases of cyclic conjugation (homoconjugation), it is also shown that the inclusion of CI is necessary. 相似文献
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In this paper we extend the plane blow-up results of Grundy& McLaughlin (1997) to the three-dimensional Navier-Stokes equations.Using a solution structure originally due to Lin we first providenumerical evidence for the existence of blow-up solutions on- < x, z < , 0 y 1 with boundary conditions on y = 0and y = 1 involving derivatives of the velocity components.The formulation enables us to consider plane and radial flowas special cases. Various features of the computations are isolatedand are used to construct a formal asymptotic solution closeto blow-up. We show that the numerical and asymptotic analysesprovide a mutually consistent global picture which supportsthe conclusion that, for the family of problems we considerhere, blow-up in fact can take place in three dimensions butat an inverse linear rate rather than the faster inverse squareof the plane case. 相似文献
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G. Coremans-Bertrand J. Sacton A. Breslin S. McMahon A. Montwill D.H. Davis D.N. Tovee F.R. Stannard G. Baroni S. Di Liberto A. Manfredini S. Petrera G. Romano M. Jung N. Kurtz M. Paty T. Pniewski 《Physics letters. [Part B]》1976,65(5):480-482
The associated production of charmed particles by the interactions of 300 GeV/c protons with complex nuclei has been sought using nuclear emulsions. The failure to observe any candidates for this process among some 60,000 interactions investigated implies, provided charmed particles lifetimes are in the range 10?12 to 10?14 s, a cross section for their associated production by the interactions of 300 GeV/c protons with nucleons of less than 1.5 microbarns at a 90% confidence level. 相似文献
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Ice nucleating-active Pseudomonas fluorescens F264C was fed to Colorado potato beetles to determine bacterial retentioin in the beetle gut and its effect on the cold hardiness of this insect pest. The bacrterium was present in beetles recovered after overwintering in the field, seven months after their exposure to P. fluorescens. Retention was evident not only in the detection of the P. fluorescens ice nucleating gene, inaW, in bacterial cultures from beetle guts but also in the elevated supercooling points of some treated beetles. 相似文献