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Chin. Phys. B, 2009, Vol. 18(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(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
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.
Keywords:  elastic collision      total cross section      shape resonance      spectroscopic parameter  
Received:  12 July 2008      Revised:  20 November 2008      Accepted manuscript online: 
PACS:  34.50.-s (Scattering of atoms and molecules) (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)  
Fund: 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).

Cite this article: 

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 2009 Chin. Phys. B 18 2250

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