Spectroscopic parameters and molecular constants of HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+) isotope molecules

doi:10.1088/1674-1056/19/12/123501

Abstract The potential energy curve (PEC) of HI(X¹Σ⁺) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X¹Σ⁺), the spectroscopic parameters of three isotopes, HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺), are determined in the present work. For the HI(X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm^-1, 40.0703 cm^-1, 0.1699 cm^-1 and 6.4373 cm^-1, respectively; for the DI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm^-1, 20.8581 cm^-1, 0.0611 cm^-1 and 3.2468 cm^-1, respectively; for the TI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm^-1, 14.0765 cm^-1, 0.0338 cm^-1 and 2.1850 cm^-1, respectively. These results accord well with the available experimental results. With the PEC of HI(X¹Σ⁺) molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero (J = 0). For each vibrational state, vibrational level G(ν), inertial rotation constant B_ν and centrifugal distortion constant D_ν are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.

Keywords: isotope effect potential energy curve spectroscopic parameter molecular constant

Received: 04 May 2010
Revised: 19 June 2010
Accepted manuscript online:

PACS:	31.15.V-	(Electron correlation calculations for atoms, ions and molecules)
	31.30.Gs	(Hyperfine interactions and isotope effects)
	31.50.Bc	(Potential energy surfaces for ground electronic states)
	33.15.Mt	(Rotation, vibration, and vibration-rotation constants)
	33.20.Sn	(Rotational analysis)
	33.20.Tp	(Vibrational analysis)

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

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Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Zhu Zun-Lue(朱遵略), and Sun Jin-Feng(孙金锋) Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules 2010 Chin. Phys. B 19 123501

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Spectroscopic parameters and molecular constants of HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+) isotope molecules

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Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules