Search results for "Diatomic Molecules"
showing 4 items of 4 documents
The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory
1994
The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bonding in CuH, Cu2, NiH, and Ni2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging the active space and including the core‐valence correlation contributions have also been analyzed. Spectroscopic constants have been computed for the corresponding ground state. The Ni2 molecule has been found to have a 0+g ground state with a computed dissociation energy of 2.10 eV, exp. 2.09 eV, and a bond distance of 2.23 Å. The dipole moments of NiH and CuH are computed to be 2.34 (exp. 2.4±0.1) and 2.66 D, respectively. pou@uv.es ; merchan@…
Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion
1990
We propose a perturbative criterion to select the most important dissociation‐ or correlation‐consistent type of contributions to perform generalized valence bond‐configuration interaction (GVB‐CI) calculations, dissociation‐consistent configuration interaction (DCCI) or correlation‐consistent configuration interaction (CCCI) approach, respectively. The procedure presented is computationally less demanding than the CCCI proposed by Goddard and co‐workers. To ensure the distance consistency of the MOs used, the nonvalence virtual orbitals are obtained by a projection technique. The results obtained for a few test calculations show the ability of the suggested approach to get close results to…
Fourier-transform spectroscopy, direct-potential-fit, and electronic structure calculations on the entirely perturbed (4)1Π state of RbCs
2018
We performed a high-resolution Fourier-transform spectroscopic study of the (4)1Π state of the RbCs molecule by applying two-step (4)1Π ← A1Σ+ ∼ b3Π ← X1Σ+ optical excitation followed by observation of the (4)1Π → X1Σ+ laser induced fluorescence (LIF) spectra. In many LIF progressions the collision-induced satellite rotational lines were observed thus increasing the amount of term values and allowing to estimate the Λ-doubling effect in the (4)1Π state. The Direct-Potential-Fit (DPF) of experimental term values of 777 rovibronic levels of both 85RbCs and 87RbCs isotopologues has been performed by means of the robust weighted non-linear least squares method. The PFanalysis based on adiabatic…
Calculated line broadening parameters for methane perturbed by diatomic molecules
2013
International audience; We report semiclassical line broadening calculations for methane perturbed by diatomic molecules: nitrogen, N2, oxygen, O2 and hydrogen, H2, at room temperature. For this, we have developed a symmetrized version of the Robert and Bonamy theory. The interaction potential was built from electrostatic (octopole and hexadecapole for methane, quadrupole for the diatomic molecules) and atom-atom contributions. The relative (classical) trajectories of the molecules were computed in the frame of the usual parabolic model, through analytical formula. High orders of developments had to be used for the short range molecular interactions in the case of N2 and O2. For H2, a lower…