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11.
Interatomic distances in the transition state were estimated for the reactions of radical abstraction: H· + H2, H· + HCl, H· + CH4, N·H2 + NH3, HO· + H2O, HO2
· + HOOH, and C·H3 + SiH4. The calculation was performed by the quantum-chemical density functional method or coupled clusters method (QCH), as well as by the methods of intersecting parabolas (IPM) and Morse curves (IMM), using experimental data (activation energies and reaction enthalpies). The results of the latter two methods are close to the quantum-chemical calculation and differ only by the increment a: r(IPM or IMM) = a + r(QCH), where a = –4.5·10–12 m for IPM and a = +1.9·10–12 m for IMM. 相似文献
12.
构造了氮-镍相互作用的5-参数Morse势,研究了氮原子在Ni(\r\n100),Ni(110)和Ni(111)平坦表面的吸附和振动,获得了氮原子\r\n在三个低指数表面的吸附位、吸附构型、结合能和本征振动等数据,计\r\n算结果与实验结果非常吻合.同时,与Ni(100)表面对比,系统研究\r\n了氮原子在Ni(510)台阶面的吸附和扩散.计算结果表明,氮原子在\r\n台阶下部形成最稳定的吸附态,台阶对下台面上扩散的氮原子形成捕获\r\n势,对上台面上扩散的氮原子形成反射势. 相似文献
13.
We present an analytical expression of the Wigner distribution function (WDF) for the bound eigenstates of the rotating Morse oscillator (RMO). The effect of rotational excitation on the WDF on the quantum phase space has been demonstrated. This effect has been visualized by a series of contour diagrams for given rovibrational quantum states. Rotations of the molecule have been proved to qualitatively and quantitatively change the Wigner function. As a result, the most probable distance between atoms in a rotating molecule changes, and depends on the parity of the vibrational quantum number. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
14.
Ruggero Freddi 《分析论及其应用》2022,38(1):26-78
In this paper we consider the Dirichlet problemwhere $\rho$ is a small parameter and $\Omega$ is a $C^2$ bounded domain in $\mathbb{R}^2$. In [1], the author proves the existence of a $m$-point blow-up solution $u_\rho$ jointly with its asymptotic behaviour. We compute the Morse index of $u_\rho$ in terms of the Morse index of the associated Hamilton function of this problem. In addition, we give an asymptotic estimate for the first $4m$ eigenvalues and eigenfunctions. 相似文献
15.
16.
Magorzata Bancewicz 《International journal of quantum chemistry》2002,88(6):742-749
The expressions for moments of spectral density distribution of a Hamiltonian representing a system of N coupled Morse oscillators are reduced to the large‐N limit. The effect of the values of coupling constants on the spectral density distribution is analyzed. For the values of coupling constants within the pertinent range for real molecules, the relations between moments appear to be close to those for a Gaussian distribution. Outside this range, the deviations from the normal distribution are substantial. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 相似文献
17.
N. M. Avram Gh. E. Drgnescu M. R. Kibler 《International journal of quantum chemistry》2002,88(3):303-309
The coupling between doubly degenerate electronic states and doubly degenerate vibrations is analyzed for an octahedral system on the basis of the introduction of an anharmonic Morse potential for the vibronic part. The vibrations are described by anharmonic coherent states and their linear coupling with the electronic states is considered. The matrix elements of the vibronic interaction are built and the energy levels corresponding to the interaction Hamiltonian derived. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 相似文献
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19.
Nontrivial Solutions for p-Laplace Equations with Right-Hand Side Having p-Linear Growth at Infinity
Silvia Cingolani 《偏微分方程通讯》2013,38(8):1191-1203
ABSTRACT The existence of a nontrivial solution for quasi-linear elliptic equations involving the p-Laplace operator and a nonlinearity with p-linear growth at infinity is proved. Techniques of Morse theory are employed. 相似文献
20.
《Indagationes Mathematicae》2017,28(1):91-107
Primitive constant length substitutions generate minimal symbolic dynamical systems. In this article we present an algorithm which can produce the list of injective substitutions of the same length that generate topologically conjugate systems. We show that each conjugacy class contains infinitely many substitutions which are not injective. As examples, the Toeplitz conjugacy class contains three injective substitutions (two on two symbols and one on three symbols), and the length two Thue–Morse conjugacy class contains twelve substitutions, among which are two on six symbols. Together, they constitute a list of all primitive substitutions of length two with infinite minimal systems which are factors of the Thue–Morse system. 相似文献