中国物理B ›› 2009, Vol. 18 ›› Issue (9): 3856-3864.doi: 10.1088/1674-1056/18/9/040

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Investigations on molecular constants of the CD(X2П) radical and elastic collisions between ground-state C and D atoms at low temperatures

张金平1, 孙金锋2, 刘玉芳2, 朱遵略2, 施德恒3   

  1. (1)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; (3)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
  • 收稿日期:2008-12-01 修回日期:2009-02-18 出版日期:2009-09-20 发布日期:2009-09-20
  • 基金资助:
    Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No 2008HASTIT008), and the National Natural Science Foundation of China (Grant Nos 60777012, 10874064 and 10574039).

Investigations on molecular constants of the CD(X2$\Pi$) radical and elastic collisions between ground-state C and D atoms at low temperatures

Shi De-Heng(施德恒)a)b)†, Zhang Jin-Ping(张金平)b), Sun Jin-Feng(孙金锋)a), Liu Yu-Fang(刘玉芳)a), and Zhu Zun-Lüe(朱遵略)a)   

  1. 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:2008-12-01 Revised:2009-02-18 Online:2009-09-20 Published:2009-09-20
  • Supported by:
    Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No 2008HASTIT008), and the National Natural Science Foundation of China (Grant Nos 60777012, 10874064 and 10574039).

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摘要： The potential energy curve of the CD(X2П ) radical is obtained using the coupled-cluster singles-doubles-approximate-triples [CCSD(T)] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell--Sorbie function, which is used to determine the spectroscopic parameters. The obtained D0, De, Re, ωe, ωeχ e, αe and Be values are 3.4971~eV, 3.6261~eV, 0.11197~nm, 2097.661~cm-1, 34.6963~cm-1, 0.2083~cm-1 and 7.7962~cm-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD(T)/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schr?dinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD(X2П) potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0× 10-11 to 1.0× 10-4a.u. when the two atoms approach each other along the CD(X2П) potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36× 10-6~a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.

Abstract: The potential energy curve of the CD(X2$\Pi$) radical is obtained using the coupled-cluster singles-doubles-approximate-triples [CCSD(T)] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell--Sorbie function, which is used to determine the spectroscopic parameters. The obtained D0, De, Re, $\omega$e, $\omega$e$\chi$e, $\alpha$e and Be values are 3.4971 eV, 3.6261 eV, 0.11197 nm, 2097.661 cm-1, 34.6963 cm-1, 0.2083 cm-1 and 7.7962 cm-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD(T)/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schr?dinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD(X2$\Pi$) potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0× 10-11 to 1.0× 10-4 a.u. when the two atoms approach each other along the CD(X2$\Pi$) potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36× 10-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.

Key words: elastic collision, total cross section, molecular parameter, vibrational level

中图分类号:  (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

  • 34.20.-b
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)