Related papers: Diatomic-py: A python module for calculating the r…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
In order to interpret precise measurements of molecular properties the finite nuclear mass corrections to the Born-Oppenheimer approximation have to be accounted for. It is shown that they can be obtained systematically in the perturbative…
In this paper we demonstrate how asymmetric molecular rotational spectra may be introduced to students both "pictorially" and with simple formulae. It is shown that the interpretation of such spectra relies heavily upon pattern recognition.…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
We use the nuclear density functional theory to determine nuclear electric quadrupole and magnetic dipole moments in all one-particle and one-hole neighbours of eight doubly magic nuclei. We align angular momenta along the intrinsic…
In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in…
This article continues the series of works by the authors on the approximation of the electronic terms of diatomic molecules by the Morse formula, which is the simplest anharmonic approximation of the real term U(r). Depending on the choice…
We investigate cooperative phenomena and superradiance for vibrational transitions in polar molecule spectroscopy when a high optical-depth (OD) sample is studied. Such cooperativity comes from the build-up of inter-particle coherence…
Rotational transitions of $iso$-propyl cyanide, (CH$_3$)$_2$CHCN, also known as $iso$-butyronitrile, were recorded using long-path absorption spectroscopy in selected regions between 37 and 600 GHz. Further measurements were carried out…
We have developed an all particle Fock-space relativistic coupled-cluster method for two-valence atomic systems. We then describe a scheme to employ the coupled-cluster wave function to calculate atomic properties. Based on these…
We present ab initio calculations of the $W_A$ parameter of the P-odd spin-rotational Hamiltonian for a variety of diatomic molecules, including the group--2 and --12 halides. The results were obtained by relativistic Dirac--Hartree--Fock…
Relying on the quantization rule of Raab and Friedrich [Phys. Rev. A (2009) in press], we derive simple and accurate formulae for the number of rotational states supported by a weakly bound vibrational level of a diatomic molecular ion. We…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Supersonic beams of polar molecules are deflected using inhomogeneous electric fields. The quantum-state selectivity of the deflection is used to spatially separate molecules according to their quantum state. A detailed analysis of the…
Energies and spatial observables for the $^1\Sigma_g$ state of the hydrogen molecule in magnetic fields parallel to the proton-proton axis are calculated with a guided random walk Feynman-Kac algorithm. We demonstrate that the accuracy of…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…