Spectral Study of A 1 Π–X 1 Σ + Transitions of CO Relevant to Interstellar Clouds

Abstract

Highly correlated ab initio calculations were performed for an accurate determination of the A 1 Π– X 1 Σ + system of the CO molecule. A highly accurate multi-reference configuration interaction approach was used to investigate the potential energy curves (PECs) and the transition dipole moment curve (TDMC). The resultant PECs and TDMC found by using the aug-cc-pV5Z (aV5Z) basis set and 5330 active spaces are in good agreement with the experimental data. Moreover, the Einstein A coefficients, lifetimes, ro-vibrational intensities, absorption oscillator strengths, and integrated cross sections are calculated so that the vibrational bands include v ″ = 0–39    v ′ = 0–23. For applications in the atmosphere and interstellar clouds, we studied the transition lineshapes to Gaussian and Lorentzian profiles at different temperatures and pressures. The intensities were calculated at high temperature that was used to satisfy some astrophysical applications, such as in planetary atmospheres. The results are potentially useful for important SAO/NASA Astrophysics Data System and databases such as HITRAN, HITEMP, and the National Institute of Standards and Technology. Because the results from many laboratory techniques and our calculations now agree, analyses of interstellar CO based on absorption from A 1 Π– X 1 Σ + are no longer hindered by present spectral parameters.