Related papers: Theoretical methods for calculating rotational-vib…
We performed bound state calculations to obtain the first few vibrational states for the Ar_3 molecular system. The equations used are of Faddeev-type and are solved directly as three-dimensional equations in configuration space, i.e.…
The possibility of an atomic detection of gravitational waves on earth is considered. The combination of extremely high lifetimes and resulting small radiative transition probabilities with rapidly growing interaction strength for Rydberg…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
An analysis of the toroidal modes of a rotating fluid, by means of the differential equations of motion is not readily tractable. A matrix representation of the equations in a suitable basis, however, simplifies the problem considerably and…
The rotational echo response of molecules is found to strongly depend on the delay between the two ultrashort laser pulses, as opposed to two-level systems. We study this dependence experimentally and theoretically and show that by…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
We present a symmetry-adapted version of the vibron model and discuss an application to D_{3h} triatomic molecules: H_3^+, Be_3 and Na_3^+.
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Accurate $EF{}^1\Sigma^+_g-X{}^1\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state.…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
Low energy spectra of isotropic quantum dots are calculated in the regime of low electron densities where Coulomb interaction causes strong correlations. The earlier developed pocket state method is generalized to allow for continuous…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
This is the first in a series of articles in which we study the rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation. Here, we compute the bound states energy spectrum by diagonalizing the finite…
We review the study of dissociative recombination and ro-vibrational excitation of diatomic and small polyatomic molecular ions initiating complex organic molecules formation. In particular, we show how Multichannel Quantum Defect Theory…
We reconsider the calculation of rovibrational transition frequencies in hydrogen molecular ions. Some previously neglected contributions, such as the deuteron polarizability, are included into consideration in comparison with our previous…
We develop a formalism to calculate electromagnetic (EM) transition rates for rotational-vibrational models of nuclei. The formalism is applied to recently proposed models of Carbon-12 and Oxygen-16 which are inspired by nuclear dynamics in…