Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X2П) radical

doi:10.1088/1674-1056/18/6/024

中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2250-2257.doi: 10.1088/1674-1056/18/6/024

Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X²П) radical

施德恒¹, 张金平², 孙金锋², 朱遵略²

(1)College of Physics $ &$ Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics $ &$ Information Engineering, Henan Normal University, Xinxiang 453007, China

收稿日期:2008-07-12 修回日期:2008-11-20 出版日期:2009-06-20 发布日期:2009-06-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Program for Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008).

Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X²$\Pi$) radical

Shi De-Heng(施德恒)^a)b)†, Zhang Jin-Ping(张金平)^b), Sun Jin-Feng(孙金锋)^a), and Zhu Zun-Lue(朱遵略)^a)

^a College of Physics &Information Engineering, Henan Normal University, Xinxiang 453007, China; ^b College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

Received:2008-07-12 Revised:2008-11-20 Online:2009-06-20 Published:2009-06-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Program for Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008).

摘要/Abstract

摘要： Interaction potential of the SiD(X²П) radical is constructed by using the CCSD(T) theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the valence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present D₀, D_e, R_e, ω _e, α _e and B_e values are of 3.0956~eV, 3.1863~eV, 0.15223~nm, 1472.894~cm^-1, 0.07799~cm^-1 and 3.8717~cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schr?dinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J=0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11--1.0× 10^-3~a.u. when the two atoms approach each other along the SiD(X²П) potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73× 10^-5, 4.0× 10^-5, 6.45× 10^-5 and 5.5× 10^-4~a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.

关键词: elastic collision, total cross section, shape resonance, spectroscopic parameter

Abstract: Interaction potential of the SiD(X$^{2}\Pi$) radical is constructed by using the CCSD(T) theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the valence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm$^{ - 1}$, 0.07799 cm$^{ - 1}$ and 3.8717 cm$^{ - 1}$, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when $J = 0$ by solving the radial Schrödinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when $J = 0$ are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0$\times $ 10$^{ - 11}$--1.0$\times $10$^{ - 3}$~a.u. when the two atoms approach each other along the SiD(X$^{2}\Pi$) potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73$\times $10$^{ - 5}$, 4.0$\times $10$^{ - 5}$, 6.45$\times $10$^{ - 5}$ and 5.5$\times $10$^{ - 4}$ a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the $s$ partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong $s$ partial-wave elastic cross sections.

Key words: elastic collision, total cross section, shape resonance, spectroscopic parameter

中图分类号: (Scattering of atoms and molecules)

34.50.-s

31.15.bw (Coupled-cluster theory) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Sn (Rotational analysis) 33.20.Tp (Vibrational analysis) 34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

施德恒, 张金平, 孙金锋, 朱遵略. Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X²П) radical[J]. 中国物理B, 2009, 18(6): 2250-2257.

Shi De-Heng(施德恒), Zhang Jin-Ping(张金平), Sun Jin-Feng(孙金锋), and Zhu Zun-Lue(朱遵略). Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X²$\Pi$) radical[J]. Chin. Phys. B, 2009, 18(6): 2250-2257.

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Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X²П) radical

Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(X²$\Pi$) radical

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