Related papers: A regularized inverted perturbation approach metho…
The B^1\Pi <- X^1\Sigma^+ system of NaCs molecule is investigated experimentally by polarization labelling spectroscopy technique. The inverted perturbation approach method is used to construct the potential energy curve of the B^1\Pi…
The double minimum E$^1\Sigma^{+}_{\mathrm{u}}$ state in caesium dimer was investigated by analysing spectra of the E$^1\Sigma^{+}_{\mathrm{u}}$ $\leftarrow$ X$^1\Sigma^{+}_{\mathrm{g}}$ band system, simplified by polarisation labelling. A…
Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…
We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…
Despite its apparently simple nature with four valence electrons, the strontium dimer constitutes a challenge for modern electronic structure theory. Here we focus on excited electronic states of Sr$_2$, which we investigate theoretically…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination. We introduce a new double-ended method that optimizes…
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 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…
The molecular ion H$_2^+$ is studied under strong confinement conditions produced by a spherical barrier centered in the gravity center of the molecule. Results for the potential curves are obtained by diffusion Monte Carlo methods for the…
The polarisation labelling spectroscopy technique was applied to study the C$^1\Pi_{\mathrm{u}}$ $\leftarrow$ X$^1\Sigma^{+}_{\mathrm{g}}$ band system in potassium dimer. About 1100 new rotationally resolved molecular lines were measured in…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…
The method recently proposed by Skala and Cizek for calculating perturbation energies in a strict sense is ambiguous because it is expressed as a ratio of two quantities which are separately divergent. Even though this ratio comes out…
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…
In this paper, we present an electrode geometry for the manipulation of ultracold rovibrational ground state NaK molecules. The electrode system allows to induce a dipole moment in trapped diatomic NaK molecules with a magnitude up to $68…
We present development of a genetic algorithm for fitting potential energy curves of diatomic molecules to experimental data. Our approach does not involve any functional form for fitting, which makes it a general fitting procedure. In…
In this work we present a semi-classical approach to solve the inverse spectrum problem for one-dimensional wave equations for a specific class of potentials that admits quasi-stationary states. We show how inverse methods for potential…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
The coupled-channel technique augments a non-relativistic distorted wave born approximation scattering calculation to include a coupling to virtual states from the negative energy region. It has been found to be important in low energy…
Stabilization of an underactuated mechanical system may be accomplished by energy shaping. Interconnection and damping assignment passivity-based control is an approach based on total energy shaping by assigning desired kinetic and…