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671.
P. J. Reynolds R. N. Barnett B. L. Hammond W. A. Lester Jr. 《Journal of statistical physics》1986,43(5-6):1017-1026
We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary-time Schrödinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F?, H2, N, and N2. Recent progress in extending the basic QMC approach to the calculation of “analytic” (as opposed to finite-difference) derivatives of the energy is presented, together with an H2 potential-energy curve obtained using analytic derivatives. 相似文献
672.
A comparative study of techniques for the characterization of alloy composition in Ga1-xAlxAs/GaAs single and multilayer structures has been carried out. Good agreement (x ± 0.015) is demonstrated between double-crystal X-ray diffraction and photovoltage spectroscopy measurements using the generally accepted calibration of Casey and Panish. A slightly modified form of the band gap versus composition curve is presented which further improves the agreement to x±0.005. Profiling conditions achieving linear SIMS Al profiles are reported, yielding compositions in agreement with PVS and X-ray within x+-0.01 (when calibrated at a single composition). A systematic discrepancy between results from the above techniques and in-situ RHEED oscillation measurements is reported. 相似文献
673.
674.
A matrix A is said to be convergent if and only if all its characteristic roots have modulus less than unity. When A is real an explicit expression is given for real matrices B such that A + B is also convergent, this expression depending upon the solution of a quadratic matrix equation of Riccati type. If A and A + B are taken to be in companion form, then the result becomes one of convergent polynomials (i.e., polynomials whose roots have modulus less then unity), and is much easier to apply. A generalization is given for the case when A and A + B are complex and have the same number of roots inside and outside a general circle. 相似文献
675.
676.
R. Stroynowski D. Blockus W. Dunwoodie D.W.G.S. Leith M. Marshall C.L. Woody B. Barnett C.Y. Chien T. Fieguth M. Gilchriese D. Hutchinson W.B. Johnson P. Kunz T. Lasinski L. Madansky W.T. Meyer A. Pevsner S. Williams 《Physics letters. [Part B]》1980,97(2):315-319
The production of prompt electron-positron pairs in 16 GeV/c π-p collisions has been measured using the LASS spectrometer at SLAC. An excess of events is observed above the estimated contribution of direct and Dalitz decays of known resonances in the kinematic range defined by and . The excess signal decreases slowly with increasing M, but exhibits very steep χ and pT2 dependence. 相似文献
677.
Summary E. Kasner(1925) considered a system of non-linear differential equations in three variables. The authors of this paper have extended this
system to n variables by means of a linear transformation with complex coefficients. The formulas obtained for the solutions
of the differential equations give a simplification of Kasner’s solutions.
Entrata in Redazione il 26 agosto 1968. 相似文献
678.
679.
680.
Antimony, arsenic, bismuth, cadmium, lead, and tin can be determined in metallurgical samples by flame atomic absorption spectrometry at levels of 0.005 wt%, but lower concentrations frequently necessitate preconcentration. The graphite furnace allows determination of these elements at concentrations 1–2 orders of magnitude lower than is possible with flame techniques. All six elements have detection limits at or below 1μg g−1 in a variety of alloys. Calibration for antimony and load was done with standards containing the principal component of the alloy as a synthetic matrix. Bismuth, cadmium, and tin could be determined accurately only by the standard addition method. Arsenic could be determined in iron alloys with synthetic standards, but standard additions were required for copper alloys. 相似文献