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1.
The vector correlations between products and reagents for the reactions Ne+H + 2 , Ne+D + 2 , and Ne+T + 2 are calculated by means of the quasi-classical trajectory method on a new potential energy surface constructed by Lü et al. [J. Chem. Phys. 2010 132, 014303]. The polarization-dependent differential cross-sections (2π/σ)(dσ 00 /dω t ), (2π/σ)(dσ 20 /dω t ), (2π/σ)(dσ 22+ /dω t ), and (2π/σ)(dσ 21 /dω t ), and the distributions of P (θ r ), P (φ r ), and P (θ r ,φ r ) are calculated. The isotopic effect, which is associated with the difference in mass factor among the three reactions, is revealed.  相似文献   

2.
Quasiclassical trajectory method for the title reaction He +H2+ → HeH+ + H was carried out on the potential energy surface which was revised by Aquilanti et al. [Chem. Phys. Lett. 469, 26 (2009)]. The initial vibrational quantum number of reactant was set as v=1, v=2 and v=3. Stereodynamics information of the reaction was obtained, such as the distributions of product angular momentum P(θ r ), P(ϕ r ),p(ϕ r , θ r ) and the two commonly used polarization-dependent differential cross sections (PDDCSs) (2π/σ)( 00/ t ) and (2π/σ)( 20/ t ), to get the alignment and orientation of product molecules. The results show that the influence of both the collision energy and vibrational quantum number (v) to the reaction are highly sensitive.  相似文献   

3.
葛美华  郑雨军 《中国物理 B》2011,20(8):83401-083401
We have carried out a quasi-classical trajectory calculation for the reaction of Ne + H + 2 (ν=0,j=1) → NeH + + H on the ground state (1 2 A) using the LZHH potential energy surface constructed by L et al.[L S J,Zhang P Y,Han K L and He G Z 2010 J.Chem.Phys.132 014303].Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering.In addition,the NeH + product shows rotationally hot and vibrationally cold distributions.Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.  相似文献   

4.
Quantum close-coupling and coupled-state approximation scattering calculations for rotational energy transfer of rotationally excited CH4 due to collisions with He are presented for collision energies between 10−7 and 3000 cm−1 using the MP4 potential of Calderoni et al. [J. Chem. Phys. 121, 8261 (2004)]. State-to-state cross sections and rate coefficients from selected initial rotational states of CH4 in symmetries A, E, and F are studied from the ultra-cold to the thermal regime. Comparison of the cross sections with available theoretical results and experimental data show good agreement. Applications to astrophysics and cold laboratory environments are briefly addressed.  相似文献   

5.
朱通  扈国栋  陈建中  刘新国  张庆刚 《中国物理 B》2010,19(8):83402-083402
<正>The vector correlation between products and reagents for reaction O(~3P)+HCl→OH+Cl is studied using a quasiclassical trajectory(QCT) method on the benchmark potential energy surface of the ground ~3A" state[Ramachandran and Peterson,J.Chem.Phys.119(2003)9550].The generalised differential cross section(2π/σ)(dσ_(00)/dω_t) is presented in the centre of mass frame.The distribution of dihedral angles,P(φr),and the distribution of angles between k and j', P(θ_r),are calculated.The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work.The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.  相似文献   

6.
In this paper, g K -factors of the intrinsic magnetic moments and effective spin gyromagnetic factors (g seff) of the 167–179Lu isotopes have been studied within the Tamm-Dancoff approximation (TDA) (Kuliev et al, Sov. J. Nucl. Phys. 9, 185 (1969)) by using a realistic potential such as Woods-Saxon potential for the first time. The effects of the spin-spin and spin-isospin interactions on magnetic moments were investigated. The results of the theoretical calculations are compared with the experimental data for related nuclei. The experimental values of g K and g seff were computed from the observed magnetic moments (Georg et al, Eur. Phys. J. A3, 225 (1998)) using the spin matrix elements. The theoretical predictions for the g K factors exhibit good agreement with the experimental g K factors with increasing mass number A of the lutetium isotopes. The strongest influence of the neutron-proton spin interaction occurs at q = −1. Sufficient agreement between the calculated and the experimental values of g K is obtained for κ = (45/A) MeV and q = −1.  相似文献   

7.
Eur. Phys. J. B 24, 315 (2001) Here we comment on a recently published paper on the presence of a phason contribution in the low temperature heat capacity data of the charge-density-wave compounds K0.3MoO3 and (TaSe4)2I. We have shown that the anomaly in the C P / T 3 data reported by Odin et al. is straightforwardly interpreted in terms of low energy phonon modes resulting from the peculiar topology of these compounds. Received 21 February 2002 Published online 19 July 2002  相似文献   

8.
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters. Received 28 July 2001  相似文献   

9.
The magnetic properties of the La2CuO4 are analyzed by means of the paramagnetic solution of the Hubbard model within the composite operator method. The experimental findings of the inelastic neutron magnetic scattering [R. Coldea et al., Phys. Rev. Lett. 86, 5377 (2001)] for the spin spectrum, the spin-wave intensity and the behavior of the dispersion at the zone boundary are well described by our results although the difference in phase. The Hubbard model emerges has a minimal model capable to describe the anomalous magnetic behavior of such a strongly correlated material. Received 29 July 2002 / Received in final form 2 January 2003 Published online 14 March 2003  相似文献   

10.
肖静  杨传路  王美山 《中国物理 B》2012,21(4):43101-043101
The vector correlations between products and reagents for the reactions Ne+H + 2 , Ne+D + 2 , and Ne+T + 2 are calculated by means of the quasi-classical trajectory method on a new potential energy surface constructed by Lü et al. [J. Chem. Phys. 2010 132, 014303]. The polarization-dependent differential cross-sections (2π/σ)(dσ 00 /dω t ), (2π/σ)(dσ 20 /dω t ), (2π/σ)(dσ 22+ /dω t ), and (2π/σ)(dσ 21 /dω t ), and the distributions of P (θ r ), P (φ r ), and P (θ r ,φ r ) are calculated. The isotopic effect, which is associated with the difference in mass factor among the three reactions, is revealed.  相似文献   

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