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Sunanda Banerjee Rohini M Godbole Sreerup Raychaudhuri Ben Allanach Sunanda Banerjee Satyaki Bhattacharyya Debajyoti Choudhury Siba Prasad Das Anindya Datta Rohini M Godbole Monoranjan Guchait Sabine Kraml Gobinda Majumdar David Miller Margarete Mühlleitner Nobuchika Okada Maxim Perelstein Santosh K Rai Sreerup Raychaudhuri Saurabh D Rindani DP Roy K Sridhar Rishikesh Vaidya D Zeppenfeld 《Pramana》2006,67(4):617-637
This is summary of the activities of the working group on collider physics in the IXth Workshop on High Energy Physics Phenomenology
(WHEPP-9) held at the Institute of Physics, Bhubaneswar, India in January 2006. Some of the work subsequently done on these
problems by the subgroups formed during the workshop is included in this report. 相似文献
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An SCF perturbation method for investigating the effects of an arbitrary change in nuclear configuration on the electronic structure of a molecule is reported. Illustrative calculations for CO2 and CH3OH are presented. It is found that, when taken to second order, the error in the calculated change in energy which results from a change in nuclear configuration is typically in the range of 0.1 to 7%. 相似文献
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Liondas CA; Chrissoulidis DP 《The Quarterly Journal of Mechanics and Applied Mathematics》2007,60(3):275-287
This paper is intended to clarify a misunderstanding concerningthe source singularity of the electric Green's tensor for aperfectly conducting semi-infinite cone of circular cross-section.Tai's series expansion of the Green's tensor is known to lacka singular term at the source region. Jones has reconstructedthe solution to this problem and has pointed out the differencebetween his result and that of Tai. The aim of our paper isto demonstrate that, although Jones's closed-form solution iscorrect, there is a mistake in his comparison with Tai's seriessolution. We conclude that one of the two additional singularterms that Jones claims as missing from Tai's formula must beomitted. Besides, we compare Jones's closed-form solution withSmyshlyaev's solution to the very same problem. We concludethat the magnetic field expressions given by Jones and Smyshlyaevcoincide, but a singular term is missing from Smyshlyaev's expressionfor the electric field. 相似文献
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It is shown by a symmetry argument that the band gap in a symmetric polyene must be zero in the restricted single determinant approximation. Spurious band gaps can arise in SCF calculations when the symmetry of the lattice is not reflected in the lattice sums. The consequences of this symmetry problem are discussed. 相似文献
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K. K. Bhattacharjee J. Subramanian D. P. Santry J. -H. Fuhrhop 《Journal of Chemical Sciences》1986,97(5-6):601-606
The influence of metal ion on the oxidation and ionisation potentials of metalloporphyrins is investigated by the simple electrostatic
model using SCF perturbation theory. The zero order wavefunctions are obtained from PPP and CNDO/2 methods. The wide variations
in redox potentials with metal and the relative insensitivity of the optical transitions with metal are very well accounted
for by the perturbation approach. 相似文献
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Comparison is presented of energies, oscillator strengths, and polarization directions calculated using the dipole length and dipole velocity formulas for the lowest 4–7ππ * transitions in eight 6π-electron molecules of C s symmetry using various amounts of CI, from singly excited configurations only (SCI) to complete CI (CCI), and also using the time-dependent Hartree-Fock (TDHF) method. The standard simple PPP approximation was used. For the strongest transitions, SCI and especially TDHF give results in fairly good agreement with CCI. For weaker transitions both SCI and TDHF give similar results, quite different from the CCI solutions. Rational methods for selecting a small number of configurations needed to reproduce correct order of excited states (SECI-1) or a somewhat larger number reproducing correct order, energies, oscillator strengths and polarization directions of transitions (SECI-2) are presented. Both, and particularly the latter, give similar results from both dipole length or dipole velocity formulas when Linderberg's relation is used for matrix elements of the linear momentum operator and in this respect resemble the TDHF and CCI methods for which both formulas necessarily give identical results. 相似文献
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Philip A. Helliwell Ruth E. Fake Kevin G. Kerr Barbara Santry Austen Speakman 《合成通讯》2013,43(20):3058-3066
A novel microwave-assisted synthesis of a library of triarylamides has been undertaken on the solid-phase. 相似文献
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The scattering of incident plane elastic waves by a varietyof different defects that lie upon a fluid-solid interface isconsidered here using matched asymptotic expansions. The expansionscheme is developed in terms of a parameter , the ratio of typicaldefect length scale to a typical wavelength of the incidentfield, taken to be small. Three different canonical situations occur and these are illustratedvia three specific examples treated here: a rigid strut, anedge crack, and a rigid strip. In each case the leading-ordermatching is performed to identify the leading-order contributionof the defect to the acoustic field in the far field. In particular,each defect is identified with a source of dipole response ininterfacial stress of displacement. It is shown in the limit as s<<s1 that in the inner problemsthe fluid and solid pieces uncouple in a particularly convenientmanner allowing analytical solutions to be deduced. These arethen matched with appropriate outer solutions. 相似文献