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

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

Abstract

Abstract Interaction potential of the SiD(X

^{2} Π

) 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_{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 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} Π

) 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)
	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)

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 $Π$ ) radical 2009 Chin. Phys. B 18 2250

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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(X2Π) radical

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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(X² $Π$ ) radical