CASSCF calculations of the multipole moments and dipole polarisability functions of the X2Σ+ and A2Π states of CO+

Electron-impact rotational excitation of linear molecular ions

“…The close‐coupling expansion was augmented by terms representing correlation and polarization. This model gives a ground state dipole moment of 2.516 D for CO + , which is close to the best available theoretical value of 2.567 D (Martin & Fehér 1995). The continuum functions were generated as numerical solutions of an isotropic Coulomb potential with , and energy below 136.06 eV.…”

Potential energy curves for neutral and multiply charged carbon monoxide

“…Earlier calculations by Lavendy et al, done at MCSCF-CI level were restricted to the range 0.8-2.1Å [18]. Martin and Feher had reported the results at the CASSCF level, over a wider range of bond distances [16]. In the present paper the PECs are generated for r in the range 0.8-5.9Å.…”

“…Experimental and theoretical results available on multiply charged ions have been reviewed elsewhere [9,10]. Although both mono and dications of CO have been investigated extensively [11][12][13][14][15][16][17][18], very few theoretical results are available on trication [19,20]. To the best of our knowledge, there is only one unrestricted Hartree-Fock and MP2 calculation reported for higher charged CO [8].…”

R-matrix calculation of Rydberg states of CO

“…It would, therefore, be highly desirable to include better target representations in the calculations. c Interpolated from the CASSCF calculation of Martin and Fehér (1995). d Lavendy et al (1993), excitation energies were estimated from figure 1. e Vertical excitation energies estimated using the constants given by Huber and Herzberg (1979).…”

“…There appear to be only two high-quality electronic structure calculations available for CO + (Lavendy et al 1993, Martin andFehér 1995), of which only Lavendy et al consider several excited states. Lavendy et al's MCSCF calculation is augmented by perturbation theory which appears to lead to an underestimate of all excitation energies by between 0.5 and 2.4 eV at R = 2.132 a 0 .…”