Related papers: An empirical spectroscopic model for eleven electr…
We present a unified variational treatment of the magnetic dipole matrix elements, Einstein coefficients and line strength for general open-shell diatomic molecules in the general purpose diatomic code Duo. Building on previous work in…
A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…
A new line list for AlH is produced. The WYLLoT line list spans two electronic states $X\,{}^1\Sigma^+$ and $A\,{}^1\Pi$. A diabatic model is used to model the shallow potential energy curve of the $A\,{}^1\Pi$ state, which has a strong…
A new phosphorous mononitride (${}^{31}$P${}^{14}$N, ${}^{31}$P${}^{15}$N) line list PaiN covering infrared, visible and ultraviolet regions is presented. The PaiN line list extending to the $A\,{}^{1}\Pi$ -- $X\,{}^{1}\Sigma^{+}$ vibronic…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
The absorption spectrum of CO$_2$ in the wavelength range 120\,nm --- 160\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
Analytic consideration of the Bohr-Oppenheimer (BO) approximation for diatomic molecules is proposed: accurate analytic interpolation for potential curve consistent with its rovibrational spectra is found. It is shown that in the…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
Comprehensive and accurate rovibronic line lists for the X $^{1}\Sigma^{+}$ and A $^{1}\Pi$ states of $^{12}$C$^{1}$H$^{+}$ and $^{13}$C$^{1}$H$^{+}$ which should be applicable up to temperatures of 5000 K are presented. Available empirical…
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 carbon dimer, the $^{12}$C$_2$ molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for $^{12}$C$_2$, based on rovibronic transitions measured for and among its singlet,…
We combined high-resolution Fourier-transform spectroscopy and large-scale electronic structure calculation to study energy and radiative properties of the high-lying (3)1{\Pi} and (5)1{\Sigma}+ states of the RbCs molecule. The…
Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${\rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation…
Multi-reference configuration interaction (MRCI) potential energy curves (PECs) and spin-orbit couplings for the X $^2\Pi$, A $^2 \Sigma^+$, 1 $^2 \Sigma^-$, 1 $^4 \Sigma^-$, and 1 $^4 \Pi$ states of OH are computed and refined against…
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…
A variational approach is developed for bound state calculations in three- and four-electron atomic systems. This approach can be applied to determine, in principle, an arbitrary bound state in three- and four-electron ions and atoms. Our…
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited…
We perform a study on extended adiabatic potential energy curves of nearly 38 states of 1,3$\Sigma^+$, 1,3$\Pi$ and 1,3$\Delta$ symmetries for the (SrNa)$^+$ ion, though only the ground and first two excited states are used for the study of…
The experimentally-observed non-trivial electronic structure of the Cr$_2$ dimer has made the calculation of its potential energy curve a theoretical challenge in the last decades. By matching the perturbation theory at small internuclear…