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181.
M.K. Islam S. Biswas N.A. Chowdhury A. Mannan M. Salahuddin AA Mamun 《等离子体物理论文集》2022,62(1):e202100073
A theoretical investigation has been carried out on the propagation of non-linear ion-acoustic shock waves (IASHWs) in a magnetized degenerate quantum plasma system composed of inertial non-relativistic positively charged light and heavy ions, inertialess non-relativistically or ultra-relativistically degenerate electrons and positrons. The reductive perturbation method has been employed to derive the Burgers' equation. It has been observed that under consideration, our plasma model supports only positive potential shock structure. It is also found that the amplitude and steepness of the IASHWs have been significantly modified by the variation of ion kinematic viscosity, oblique angle, number density, and charge state of the plasma species. The results of our present investigation will be helpful for understanding the propagation of IASHWs in white dwarfs and neutron stars. 相似文献
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The effects of relative orientation on collision and reaction dynamics can be examined by characterizing the unimolecular decay of van der Waals complexes. Most commonly, decomposition is initiated by exciting one of the monomers within a complex, and the relative orientation is defined by the zero-point motions for the intermolecular degrees of freedom. However, if simultaneous excitation of the intermolecular degrees of freedom is achieved, a considerable range of starting configurations may be accessed. We are currently studying I2-Rg and CN-H2/D2 complexes with the goal of using these systems to examine oriented dynamics. For I2(B)-Ne we have observed excited intermolecular vibrations and the effects of these motions on the predissociation dynamics. The correlation between structure and dynamics suggested by these results can be understood using classical mechanics, but the implications of this model are at variance with accepted ideas about the topology of I2(B)-Rg potential surfaces. Spectroscopic and theoretical studies of CN-H2/D2 indicate that this pre-reactive complex may be used to examine steric effects in the H2+CN→H+HCN reaction. The complex was characterized using the A-X and B-X electronic transitions. As is often the case for weakly bound systems, the insights provided by high-level theoretical calculations were essential for interpretation of the spectra. The properties of excited intermolecular vibrations of CN-H2 were predicted as a prelude to studies of the intra-cluster reaction dynamics. 相似文献
185.
A closed formula for the state-resolved photodetachment probabilities of an electron from a weakly bound complex of an atomic anion with a diatomic molecule residing in a nondegenerate electronic state is obtained. Due to the reduction of the dipole moment matrix elements in terms of molecular electronic wave functions to the matrix elements in terms of atomic wave functions, the formula allows one to calculate the relative intensities of the photoelectron spectrum taking into account rovibrational and spin-orbit interactions and using practically convenient representations of the wave functions of the bound initial state of an anionic complex and of the bound or unbound final state of a neutral system. The methods of estimation of the atomic dipole moment matrix elements, the error due to neglect of the photoelectron rescattering, and possible modifications and generalizations of the formula are discussed. 相似文献
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Rita Prosmiti Alexei A. Buchachenko Pablo Villarreal Gerardo Delgado-Barrio 《Theoretical chemistry accounts》2001,106(6):426-433
Ab initio molecular electronic structure calculations are performed for H5
+ at the QCISD(T) level of theory, using a correlation-consistent quadruple-zeta basis set. Structures, vibrational frequencies
and thermochemical properties are evaluated for ten stationary points of the H5
+ hypersurface and are compared with previous calculations. The features of the H3
+…H2 interaction at intermediate and large intermolecular distances are also investigated. Furthermore, an analytical functional
form for the potential-energy surface of H5
+ is derived using a first-order diatomics-in-molecule perturbation theory approach. Its topology is found to be qualitatively
correct for the short-range interaction region.
Received: 15 March 2001 / Accepted: 5 July 2001 / Published online: 11 October 2001 相似文献
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D. G. Pobedimskii Sh. A. Nasybullin P. A. Kirpichnikov R. B. Svitych O. P. Yablonskii A. L. Buchachenko 《Magnetic resonance in chemistry : MRC》1977,9(2):61-63
The vanadium IV ion in vanadyl acetylacetonate (VIV) forms labile paramagnetic complexes with organic phosphites in the first coordination sphere. The enthalpy of complex formation between VIV and triphenyl phosphite was 2.6 kcal mol?1. Complex formation enthalpies ΔH and the activation energies E of ligand (hydroperoxide) escape from the metal ion sphere were determined from the temperature dependence of paramagnetic broadening of the n.m.r. lines of hydroperoxides in the presence of vanadyl acetylacetonate. At low temperatures the phosphite sharply weakens the bond between the metal ion and hydroperoxide in the second coordination sphere (ΔH decreases fivefold). Taken in excess, phosphite displaces the hydroperoxide molecules from the coordination sphere of the VIV ion and thus blocks it. The observed n.m.r. characteristics of the paramagnetic complexes explain, on the model level, the kinetic regularities of the reaction of hydroperoxides with phosphite catalysed by transient metal ions. 相似文献