Theoretical study of the CO2+ dication

Photo double ionization spectra of CO: comparison of theory with experiment

“…Experiments on CO 2+ up until 1984 were comprehensively reviewed by Wetmore et al [12], and experiments up to 1989 were reviewed by Larsson et al [13]. We now briefly review some of the measurements of lifetimes and spectra of CO 2+ that have been made.…”

“…For CO 2+ the first comprehensive set of potentials were calculated by Wetmore et al [12], but although these calculations represented the state of the art in 1984, by present standards they are of relatively low quality. Prior to the present work, the most accurate potentials available were those of Larsson and his co-workers [13,17]. Our potentials were calculated with a larger basis set than Larsson's and included a full valence MRCI treatment.…”

Electron spectroscopies and inelastic processes in nanoclusters and solids: Theory and experiment

“…This is particularly true for the three lowest singlet states (X 1 Σ + , A 1 Π, B 1 Σ + ) of the doubly ionized molecule, the curves of which present a complicated behaviour between 1.5 and 3.0 au, which is due to avoided crossings of the two 1 Σ + states, crossing of X 1 Σ + and A 1 Π in the vicinity of the neutral ground-state equilibrium distance, crossing of B 1 Σ + and A 1 Π at shorter distance and the presence of two minima in the curve of B 1 Σ + . The behaviour of these curves -already discussed in previous papers [62,156,187] -is reproduced by CI correlated wavefunctions, as shown in the left-hand side of Fig. 17.…”

“…Table 7 The first three singlet states of CO 2+ : equilibrium positions (R eq ) in Å, vibrational frequencies (ω e ) in cm −1 and vertical excitation energies (T e ) in eV, these last calculated with respect to the energy of the lowest ( 3 Π) electronic state of CO 2+ at its equilibrium position (R = 1.261 Å). The results by Colle et al [46] are reported in the first row of each entry, while those of [187] are given in the second row. …”

Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

“…For example, Herman and collaborators 11 have studied the CO 2+ +Ne system by using the potential energy function calculated by Larsson et al 12 for this single charge transfer process. This latter work showed a quantitative agreement with recent experiments of cross molecular beams perform by Hamdan and Brenton 13 , and has confirmed that the intermolecular potential of Larsson et al 12 , for CO 2+ /Ne collision is able to describe the energy separation of the minima and the equilibrium distance for the 1 3 Π and 1 3 Σ states. However, due to the resolution of the energy, about 0.3 eV, the vibrational states were not fully resolved although the important features of the population for the energy spectra were analysed.…”