相关论文: A high resolution rovibronic molecular cross-secti…
Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
New molecular line lists for calcium monohydride ($^{40}$Ca$^{1}$H) and magnesium monohydride ($^{24}$Mg$^{1}$H) and its minor isotopologues ($^{25}$Mg$^{1}$H and $^{26}$Mg$^{1}$H) are presented. The rotation-vibration-electronic…
In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH$^+$…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
Cross sections and rate coefficients for rovibronic excitation of the CH$^+$ ion by electron impact and dissociative recombination of CH$^+$ with electrons are evaluated using a theoretical approach combining an R-matrix method and…
We present a comprehensive analysis of all currently available high-accuracy frequency measurements of rotational and rovibrational transitions in the hydrogen molecular ion HD$^+$. Our analysis utilises the theoretically calculated…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
The rovibronic (rotation-vibration-electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the…
Accurate photodissociation cross sections have been obtained for the A-X electronic transition of HeH+ using ab initio potential curves and dipole transition moments. Partial cross sections have been evaluated for all rotational transitions…
A quantitative theoretical study of the dissociative recombination of SH$^+$ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH$^+$ and…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…
The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics.…
Cross sections are presented for dissociative recombination and electron-impact vibrational excitation of the ArH+ molecular ion at electron energies appropriate for the interstellar environment. The R-matrix method is employed to determine…
The possible use of high-resolution rovibrational spectroscopy of the hydrogen molecular ions H + 2 and HD + for an independent determination of several fundamental constants is analyzed. While these molecules had been proposed for…
Photodissociation cross sections for the SH$^+$ radical are computed from all rovibrational (RV) levels of the ground electronic state X$~^3\Sigma^-$ for wavelengths from threshold to 500~\AA. The five electronic transitions, $2~ ^3\Sigma^-…
The potential energy curves for molecular ions up to $N_2^{4+}$ are calculated in an ab initio manner using the multi configurational self-consistent field method. Specifically, we implement in an automatic way a previously used double loop…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…