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排序方式: 共有124条查询结果,搜索用时 562 毫秒
1.
Mingbao Zhang Raymond Reeves Cheng Bi Robert Dally Gaetan Ladouceur William Bullock Jefferson Chin 《Tetrahedron letters》2004,45(27):5229-5231
Three novel, optically active, 6-substituted 2-(aminomethyl)chromans were synthesized from readily available chroman 2-carboxylic acid precursors. These chroman-containing primary amines are useful building blocks for the synthesis of chroman-derived pharmaceutical agents. 相似文献
2.
3.
Bendazzoli Gianni L. Raimondi Mario Garetz Bruce A. George Thomas F. Morokuma Keiji 《Theoretical chemistry accounts》1977,44(4):341-350
Semiclassical calculations are carried out by two methods for the problem of collision-induced predissociation of electronically excited I2. The first method is that of surface-hopping with the Landau-Zener model. The second method is similar to surface-hopping, except that analytic continuation of the adiabatic potential energy surfaces replaces the Landau-Zener model. Results of the calculations by the two methods compare favorably with each other and with experiment. The possible advantages of the second method are discussed.Camille and Henry Dreyfus Teacher-Scholar, Alfred P. Sloan Research Fellow. 相似文献
4.
5.
We analyze isolated resonance curves (IRCs) in single-degree-of-freedom systems possessing nonlinear damping. Through the combination of singularity theory and the averaging method, the onset and merging of IRCs, which coincide to isola and simple bifurcation singularities, respectively, can be analytically predicted. Numerical simulations confirm the accuracy of the analytical developments. Another important finding of this paper is that we unveil a geometrical connection between the topology of the damping force and IRCs. Specifically, we demonstrate that extremas and zeros of the damping force correspond to the appearance and merging of IRCs. Considering a damping force possessing several minima and maxima confirms the general validity of the analytical result. It also evidences a very complex scenario for which different IRCs are created, co-exist and then merge together to form a super IRC which eventually merges with the main resonance peak. 相似文献
6.
E. Gianinetti M. Raimondi E. Tornaghi 《International journal of quantum chemistry》1996,60(1):157-166
The Roothaan equations have been modified to compute molecular interactions between weakly bonded systems at the SCF level of theory without the basis set superposition error (BSSE). The increase in complication with respect to the usual SCF algorithm is negligible. Calculation of the SCF energy on large systems, such as nucleic acid pairs, does not pose any computational problem. At the same time, it is shown that a modest change in basis-set quality from 3-21G to 6-31G changes the binding energy by about 50% when computed according to standard SCF “supermolecule” techniques, while remaining practically constant when computed without introducing BSSE. Bader analysis shows that the amount of charge transferred between the interacting units is of the same order of magnitude when performed on standard SCF wave functions and those computed using the new method. The large difference between the corresponding computed energies is thus ascribed to the BSSE. © 1996 John Wiley & Sons, Inc. 相似文献
7.
M. Raimondi M. Sironi J. Gerratt D. L. Cooper 《International journal of quantum chemistry》1996,60(1):225-233
The goal of obtaining accurate potential energy surfaces for the study of intermolecular forces is of fundamental importance. In this article, we propose a new method to generate a set of virtual orbitals optimized in such a way to give very compact valence bond (VB) wave functions with the same accuracy of very large VB calculations. These optimized virtual orbitals, completely free from BSSE, are developed in the framework of spin coupled theory. Test calculations on the He ··· LiH system are presented together with a comparison with previous studies. © 1996 John Wiley & Sons, Inc. 相似文献
8.
9.
K. R. Jayaprakash Yuli Starosvetsky Alexander F. Vakakis Maxime Peeters Gaetan Kerschen 《Nonlinear dynamics》2011,63(3):359-385
We study standing waves (nonlinear normal modes—NNMs) and band zones in finite granular chains composed of spherical granular
beads in Hertzian contact, with fixed boundary conditions. Although these are homogeneous dynamical systems in the notation
of Rosenberg (Adv. Appl. Mech. 9:155–242, 1966), we show that the discontinuous nature of the dynamics leads to interesting effects such as separation between beads, NNMs
that appear as traveling waves (these are characterized as pseudo-waves), and localization phenomena. In the limit of infinite
extent, we study band zones, i.e., pass and stop bands in the frequency–energy plane of these dynamical systems, and classify
the essentially nonlinear responses that occur in these bands. Moreover, we show how the topologies of these bands significantly
affect the forced dynamics of these granular media subject to narrowband excitations. This work provides a classification
of the coherent (regular) intrinsic dynamics of one-dimensional homogeneous granular chains with no pre-compression, and provides
a rigorous theoretical foundation for further systematic study of the dynamics of granular systems, e.g., the effects of disorders
or clearances, discrete breathers, nonlinear localized modes, and high-frequency scattering by local disorders. Moreover,
it contributes toward the design of granular media as shock protectors, and in the passive mitigation of transmission of unwanted
disturbances. 相似文献
10.
A minimal Slater basis set valence-bond calculation for the ground state of methane, including all possible structures not involving carbon 1s2 excitations is reported. Simplifications for the computation of the matrix elements between Slater determinants are outlined. Comparisons are made with truncated expansions that include only certain valence-bond structures chosen according to physical criteria and with SCF-CI calculations. The result suggests that suitably selected valence-bond functions can be of utility for potential energy surface calculations. 相似文献