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Ab initio calculation of resonance Raman cross sections based on excited state geometry optimization
A method for the calculation of resonance Raman cross sections is presented on the basis of calculation of structural differences between optimized ground and excited state geometries using density functional theory. A vibrational frequency calculation of the molecule is employed to obtain normal coordinate displacements for the modes of vibration. The excited state displacement relative to the ground state can be calculated in the normal coordinate basis by means of a linear transformation from a Cartesian basis to a normal coordinate one. The displacements in normal coordinates are then scaled by root-mean-square displacement of zero point motion to calculate dimensionless displacements for use in the two-time-correlator formalism for the calculation of resonance Raman spectra at an arbitrary temperature. The method is valid for Franck-Condon active modes within the harmonic approximation. The method was validated by calculation of resonance Raman cross sections and absorption spectra for chlorine dioxide, nitrate ion, trans-stilbene, 1,3,5-cycloheptatriene, and the aromatic amino acids. This method permits significant gains in the efficiency of calculating resonance Raman cross sections from first principles and, consequently, permits extension to large systems (>50 atoms). 相似文献
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Terashi K Tether S Theriot D Thurman-Keup R Tipton P Tkaczyk S Tollefson K Tollestrup A Toyoda H Trischuk W de Troconiz JF Tseng J Turini N Ukegawa F Vaiciulis T Valls J Vejcik S Velev G Vidal R Vilar R Volobouev I Vucinic D Wagner RG Wagner RL Wahl J Wallace NB 《Physical review letters》2000,85(22):4668-4673
An angular analysis of B0-->J/psiK(*0) and B(0)(s)-->J/psistraight phi has been used to determine the decay amplitudes with parity-even longitudinal ( A0) and transverse ( A( parallel)) polarization and parity-odd transverse ( A( perpendicular)) polarization. The measurements are based on 190 B0 and 40 B(0)(s) candidates obtained from 89 pb(-1) of &pmacr;p collisions at the Fermilab Tevatron. The longitudinal decay amplitude dominates with |A0|(2) = 0.59+/-0. 06+/-0.01 for B0 and |A0|(2) = 0.61+/-0.14+/-0.02 for B(0)(s) decays. The parity-odd amplitude is found to be small with |A( perpendicular)|(2) = 0.13(+0.12)(-0.09)+/-0.06 for B0 and |A( perpendicular)|(2) = 0.23+/-0.19+/-0.04 for B(0)(s) decays. 相似文献
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We consider a model for phase separation of a multi-componentalloy with a concentration-dependent mobility matrix and logarithmicfree energy. In particular we prove that there exists a uniquesolution for sufficiently smooth initial data. Further, we provean error bound for a fully practical piecewise linear finiteelement approximation in one and two space dimensions. Finallynumerical experiments with three components in one space dimensionare presented. 相似文献
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Trischuk W de Troconiz JF Tseng J Turini N Ukegawa F Vaiciulis T Valls J Vejcik S Velev G Vidal R Vilar R Volobouev I Vucinic D Wagner RG Wagner RL Wahl J Wallace NB Walsh AM Wang C Wang CH Wang MJ Watanabe T Waters D Watts T Webb R Wenzel H 《Physical review letters》2000,85(10):2062-2067
We use 106 pb (-1) of data collected with the Collider Detector at Fermilab to search for narrow-width, vector particles decaying to a top and an antitop quark. Model independent upper limits on the cross section for narrow, vector resonances decaying to t&tmacr; are presented. At the 95% confidence level, we exclude the existence of a leptophobic Z' boson in a model of top-color-assisted technicolor with mass M(Z')<480 GeV/c(2) for natural width gamma = 0.012M(Z'), and M(Z')<780 GeV/c(2) for gamma = 0.04M(Z'). 相似文献
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Tipton P Tkaczyk S Tollefson K Tollestrup A Toyoda H Trischuk W de Troconiz JF Tseng J Turini N Ukegawa F Vaiciulis T Valls J Vejcik III Velev G Vidal R Vilar R Volobouev I Vucinic D Wagner RG Wagner RL Wahl J Wallace NB Walsh AM Wang C Wang CH Wang MJ 《Physical review letters》2000,85(10):2056-2061
We report the results of a search for second and third generation leptoquarks using 88 pb(-1) of data recorded by the Collider Detector at Fermilab. Color triplet technipions, which play the role of scalar leptoquarks, are investigated due to their potential production in decays of strongly coupled color octet technirhos. Events with a signature of two heavy flavor jets and missing energy may indicate the decay of a second (third) generation leptoquark to a charm (bottom) quark and a neutrino. As the data are found to be consistent with standard model expectations, mass limits are determined. 相似文献
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Bulten HJ Anthony PL Arnold RG Arrington J Beise EJ Belz E van Bibber K Bosted PE van den Brand JF Chapman MS Coulter KP Dietrich FS Ent R Epstein M Filippone BW Gao H Gearhart RA Geesaman DF Hansen J Holt RJ Jackson HE Jones CE Keppel CE Kinney E Kuhn SE Lee K Lorenzon W Lung A Makins NC Margaziotis DJ McKeown RD Milner RG Mueller B Napolitano J Nelson J O'Neill TG Papavassiliou V Petratos GG Potterveld DH Rock SE Spengos M Szalata ZM Tao LH White JL Zeidman B 《Physical review letters》1995,74(24):4775-4778