CO分子振转光谱的理论研究

doi:10.3964/j.issn.1000-0593(2018)04-1001-06

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Abstract The potential energy curve (PEC) and dipole moment curve (DMC) for the ground state (X¹Σ⁺) of CO molecule have been computed using the multi-reference configuration interaction (MRCI) method with aug-cc-pCVQZ basis sets. Results showed that the calculated PEC, DMC are in accord with RKR, reference, respectively. With the potential energy obtained at the MRCI/aug-cc-pCVQZ level of theory, 70 vibrational states (J=0) of the ground state of CO molecule are obtained by numerically solving the radical Schrdinger equation of nuclear motion. For each vibrational state, the vibrational energy levels G(v), the inertial rotation constants B_v and the centrifugal distortion constants D_v are reported, which accord well with the experimental values. The inertial rotation constants B_v, vibrational energy levels G(v) were fitted to determine spectroscopy constants, which the rotation coupling constant ω_e(2 160.1 cm^-1), the anharmonic constant ω_eχ_e(13.3 cm^-1), the equilibrium rotation constant B_e(1.931 cm^-1) and the vibration-rotation coupling constant α_e(0.017 5 cm^-1) are in good agreement with the experiment data [ω_e(2 169.8 cm^-1), ω_eχ_e(13.3 cm^-1), B_e(1.931 cm^-1), α_e(0.017 5 cm^-1)], it is evident that MRCI/Aug-cc-pCVQZ is reliable for the calculation for the ground state of CO molecule. The line intensity of 1-0 transition band for the ground state of CO molecule is calculated by directly calculating the partition function at 296 K, the agreement between the calculated line intensity data and the data in HITRAN database is fairly good at 296 K. Band intensities of 1-0，2-0，3-0，4-0，2-1，3-1，4-1 bands are calculated for the ground state of CO molecule, which are in better agreement with the experimental values. Therefore, the line intensities and band intensities of 3-2 transition band, 4-2 transition band are firstly calculated.

Key words：CO molecule; partition function; Vibrational energy levels; Spectroscopic constants; Line intensity; Band intensity

Received: 2016-12-27 Accepted: 2017-04-30

ZTFLH:

O561.3

Corresponding Authors: SONG Xiao-shu E-mail: songxs1227@163.com

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2018)04-1001-06 OR https://www.gpxygpfx.com/EN/Y2018/V38/I04/1001

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