The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective moment of inertia. The resulting radial Schrodinger equation for nuclear motion is solved numerically yielding accurate nonadiabatic energies for all rovibrati...

Using vibrationally resolved ultraviolet photoelectron spectroscopy, we studied oxygen adsorption on W monomer anions. Three oxygen atoms are atomically bound in a WO3- compound, whereas in WO4- the fourth oxygen atom is attached to the oxygen, forming a di-oxygen species, implying that atom to molecule transition of O2 takes place when the number of oxygen atoms attached to a W monomer anion e...

The internuclear potential V(r) of a diatomic molecule is spherically symmetric. It depends only on r, the internuclear separation. The internuclear potential v(r) can be determined using the Born-Oppenheimer approximation, where we assume that the motion of the nuclei is very slow compared to that of the electrons. We solve for the energy of ground electronic state as a function of the internu...

Diatomic molecules attached to complexed iron or cobalt centres are important in many biological processes. In natural systems, metallotetrapyrrole units carry respiratory gases or provide sensing and catalytic functions. Conceiving synthetic model systems strongly helps to determine the pertinent chemical foundations for such processes, with recent work highlighting the importance of the prost...

The collison of N2 molecules in which only rotation of molecules is regarded as internal degree of freedom is simulated and the energy transfer between translational and rotational energy is investigated numerically at low temperature. The results are visualized and it is shown that energy transfer changes by the direction and orientation of rotational vector and the impact parameter and it is ...

Van der Waals (vdW) He2 diatomic trapped inside buckminsterfullerene's void and preserving its diatomic bonding is itself a controversial phenomenon due to the smallness of the void diameter comparing to the He-He equilibrium distance. We propound a computational approach, including smaller fullerenes, C20 and C28, to demonstrate that encapsulation of He2 inside the studied fullerenes exhibits ...

The phonon Casimir effect describes the phonon-mediated interaction between defects in condensed-matter systems. Using path-integral formalism, we derive a general method for calculating Helmholtz free energy due to vibrational modes systems of arbitrary dimensionality and composition. Our results make it possible extract defect at any temperature various configurations. We demonstrate our appr...

A time-dependent approach for the kinetic energy release (KER) spectrum is developed for a fragmentation of a diatomic molecule after an electronic decay process, e.g., Auger process. It allows one to simulate the time-resolved spectra and provides more insight into the molecular dynamics than the time-independent approach. Detailed analysis of the time-resolved emitted electron and KER spectra...

here two atoms recombine thus forming a diatomic molecule that can be either chemisorbed or reflected in the gas-phase in a given internal energy state. Reactions (1)-(2) are very often the rate determining step of complex heterogeneous systems of interest in different branches of industrial and technological applications, as for example in the ammonia synthesis, hydrocarbon production, chemica...

In the present article, we introduce a model to investigate the energy spectrum of a relativistic rotor by considering the Klein-Gordon Hamiltonian. Rotational spectral lines are a signature of homonuclear and heteronuclear systems and play a key role in understanding diatomic molecules. We show that the energy-correction term arising due to unequal masses influences the line separation. Determ...