Molecular constants of LiCl(X1Σ+) and elastic collisions of two ground-state Cl and Li atoms at low and ultralow temperatures

doi:10.1088/1674-1056/19/11/113501

Abstract Interaction potentials for LiCl(X¹Σ⁺) are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent basis sets, which are used to determine the spectroscopic parameters (D₀, D_e, R_e, ω_e, ω_eχ_e, B_e and α_e. The potentials obtained at the basis sets, i.e., aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li, are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0×10^-12 to 1.0×10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and their shapes are mainly dominated by the s-partial wave at very low impact energies. Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime, which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves. Abundant resonances exist for the elastic partial-wave cross sections until l = 22 partial waves. The vibrational manifolds of the LiCl(X¹Σ⁺) molecule, which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl, should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.

Keywords: atom–atom collision shape resonance interaction potential molecular constant

Received: 11 March 2010
Revised: 12 May 2010
Accepted manuscript online:

PACS:	31.15.-p	(Calculations and mathematical techniques in atomic and molecular physics)
	31.50.Bc	(Potential energy surfaces for ground electronic states)
	33.15.Mt	(Rotation, vibration, and vibration-rotation constants)
	33.20.Tp	(Vibrational analysis)
	34.50.-s	(Scattering of atoms and molecules)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064), and the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008).

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Zhu Zun-Lue(朱遵略), Zhang Xiao-Niu(张小妞), Kou Su-Hua(寇素华), Shi De-Heng(施德恒), and Sun Jin-Feng(孙金锋) Molecular constants of LiCl(X¹Σ⁺) and elastic collisions of two ground-state Cl and Li atoms at low and ultralow temperatures 2010 Chin. Phys. B 19 113501

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Molecular constants of LiCl(X1Σ+) and elastic collisions of two ground-state Cl and Li atoms at low and ultralow temperatures

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Molecular constants of LiCl(X¹Σ⁺) and elastic collisions of two ground-state Cl and Li atoms at low and ultralow temperatures