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91.
Numerical simulations are done of Langevin dynamics for a uniform-orderparameter, field-swept Landau model,= –|a/2|m
2+|b/4|m
4–mh(t) , to study hysteresis effects. The field is swept at a constant rateh(t)=h(0)+ht. The stochastic jump values of the field {hJ from an initially prepared metastable minimumm(0) are recorded, on passage to a global minimum m(). The results are: (a) The mean jump¯h
J(h) increases (hysteresis loop widens) with h, confirming a previous theoretical criterion based on rate competition between field-sweep and inverse mean first-passage time (FPT); (b) The broad jump distribution(h
J,h) is related to intrinsically large FPT fluctuations (
2–2)/
2 O(1), and can be quantitatively understood. Possible experimental tests of the ideas are indicated. 相似文献
92.
由完全非线性函数经变换得到自函数递推方程.根据回归分析理论,建立了一种化学反应动力学研究法──自函数回归法.应用该法在25℃水溶液中研究了乙酸乙酯和了酸乙酯的皂化反应的动力学常数. 相似文献
93.
利用相关函数-超球谐-广义Laguerre函数方法,研究He原子^3S态波函数向超球谐函数展开的收敛行为。截止于l=0,1,2的超球谐函数给出的本征能分别与组态相互作用的s-,sp-,spd-极限能一致。仅用44个超球谐函数,便得到了与精确的HylleraasCI变分能量小数点后第5位的2^3S,3^3S的4^3S态本征能吻合。 相似文献
94.
The dependence of the harmonic oscillator (HO) energy level spacing ?ω on the particle number N is studied analytically for atomic (metal) clusters on the basis of their electronic densities, parametrizing Ekardt's results (for sodium clusters) by means of a Fermi distribution. An interesting feature of such an approach is that it leads, under the assumptions made, to “kinks,” that is, to “marked discontinuities in the slope” of ?ω at the closed shells. These discontinuities diminish as N increases. For large N, ?ω becomes simply: ?ω?c1N?1/3+c2N?1. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
95.
Ai Suzuki Parasuraman Selvam Tomonori Kusagaya Seiichi Takami Momoji Kubo Akira Imamura Akira Miyamoto 《International journal of quantum chemistry》2005,102(3):318-327
The decomposition reaction dynamics of 2,3,4,4′,5‐penta‐chlorinated biphenyl (2,3,4,4′,5‐PeCB), 3,3′,4,4′,5‐penta‐chlorinated biphenyl (3,3′,4,4′,5‐PeCB), and 2,3,7,8‐tetra‐chlorinated dibenzo‐p‐dioxin (2,3,7,8‐TCDD) was clarified for the first time at atomic and electronic levels, using our novel tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization. The calculation speed of our new method is over 5000 times faster than that of the conventional first‐principles molecular dynamics method. We confirmed that the structure, energy, and electronic states of the above molecules calculated by our new method are quantitatively consistent with those by first‐principles calculations. After the confirmation of our methodology, we investigated the decomposition reaction dynamics of the above molecules and the calculated dynamic behaviors indicate that the oxidation of the 2,3,4,4′,5‐PeCB, 3,3′,4,4′,5‐PeCB, and 2,3,7,8‐TCDD proceeds through an epoxide intermediate, which is in good agreement with the previous experimental reports and consistent with our static density functional theory calculations. These results proved that our new tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization is an effective tool to clarify the chemical reaction dynamics at reaction temperatures. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
96.
M. F. Webster 《Rheologica Acta》1984,23(6):582-590
There is a need to unify present hypotheses of the nature and role of the hole-pressure,p
e
, and thus provide consolidation on which to base future research and understanding. This paper is intended to meet this need. Attention is directed towards the calculation ofp
e
from the velocity and stress fields for viscoelastic fluids flowingacross rectangular holes. The constitutive models used are the Newtonian, Second-order and Maxwell models, for values of Reynolds number up to 10 and Weissenberg number up to 0.1.The numerical complications involved are studied through an investigation of the constituent parts ofp
e
. Verification of present theory is then sought, from which justification may be derived for the estimation of elasticity fromp
e
measurements. Attention is directed towards the predictions of Higashitani and Pritchard and the extension to the Tanner and Pipkin theory for Second-order fluids. The effects of variation of geometric dimensions and flow type uponp
e
are also discussed. 相似文献
97.
Crystals of two alkali-metal tin(IV) arsenates, KSnOAsO4 and RbSnOAsO4, were grown from a flux and structurally characterized by single-crystal X-ray diffraction. Crystal data: RSnOAsO4, orthorhombic, Pna21 (No. 33), a = 13.406(3) Å, b = 6.678(1) Å, c = 10.921(2) Å, Z = 8, R = 0.037 for 1173 independent reflections with I > 2.5ó(l); RbSnOAsO4, as above except a = 13.567(3) Å, b = 6.791( 1) Å, c = 10.891(2) Å, R = 0.035 for 1958 independent reflections. The two compounds are isostructural with the nonlinear optical material KTiOPO4. The oxygen frameworks of both tin compounds approximate closely to a centrosymmetric arrangement, as indicated from the analysis of atomic coordinates. Second harmonics were generated in powdered RbSnOAsO4 to confirm the absence of a center of symmetry in the structure. 相似文献
98.
99.
Chunli Zhang Xueshen Liu Peizhu Ding Yueying Qi 《Journal of mathematical chemistry》2006,39(3-4):451-463
Asymptotic boundary condition (ABC) of laser-atom interaction presented recently is applied to transform the initial value problem of the time-dependent Schrödinger equation (TDSE) in infinite space into the initial and boundary value problem in the finite space, and then the TDSE is discretized into linear canonical equations by substituting the symmetry difference quotient for the 2-order partial derivative. The canonical equation is solved by symplectic algorithm. The ground state and the equal weight coherent superposition of the ground state and the first excited state have been taken as the initial conditions, respectively, while we calculate the population of bound states, the evolution of average distance and the high-order harmonic generation (HHG). The conversion efficiency of HHG can be enhanced by initial coherent superposition state and moderate laser intensities 相似文献
100.
Computational schemes are presented with which to evaluate the electrostatic Coulomb energy in relativistic molecular electronic
structure calculations using a basis of four-component Dirac spinor amplitudes. We demonstrate that algorithms may be constructed
and implemented which differ only in minor details from those in common use in nonrelativistic quantum chemistry, and that
the four-component formalism is neither as complicated nor as expensive as has been suggested recently in the literature.
Spherically symmetrical atomic basis sets are presented which indicate that accurate representations of the Coulomb energy
may be obtained using modest expansions of the electronic density in a scalar auxiliary basis set of spherical harmonic Gaussian-type
functions.
Received: 15 April 2002 / Accepted: 15 May 2002 / Published online: 29 July 2002 相似文献