Related papers: A six-dimensional H2-H2 potential energy surface f…
Accurate rate coefficients for molecular vibrational transitions due to collisions with H$_2$, critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such…
We present bound state spectra of the 3D rational potential, $V(r)=r^2 + \lambda r^2/(1+gr^2)$, $g>0$, by means of the generalized pseudospectral method. All the thirty states corresponding to $n$=0--9 are considered for the first time for…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…
{\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO$_3$) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. These surfaces are fitted and used, with a slight correction…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
We investigate the quasiparticle spectrum near surfaces in a two-dimensional system with d-density-wave order within a mean-field theory. For Fermi surfaces with perfect nesting for the ordering wave vector of the d-density-wave, a zero…
Layered transition metal hydroxides (LTMHs) with transition metal centers sandwiched between layers of coordinating hydroxide anions have attracted considerable interest for their potential in developing clean energy sources and storage…
Context. Highly excited molecular hydrogen H2 has been observed in many regions of shocked molecular gas. A recently published $K$-band spectrum of Herbig-Haro 7 (HH7) contains several vibration-rotation lines of H2 from highly excited…
Recent experiments show that the desorption energy of H$_2$ on a diamond-like carbon (DLC) surface depends on the H$_2$ coverage of the surface. We aim to quantitatively explain the coverage dependent H$_2$ desorption energy measured by the…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
Cross sections have been computed for rotational transitions of H2, induced by collisions with H atoms, using a recent H - H2 potential calculated by Mielke et al. [1]. These results are compared with those obtained with earlier potentials.…
We present a new, mathematically rigorous, method suitable for bound state and scattering processes calculations for various three atomic or molecular systems where the underlying forces are of a hard-core nature. We employed this method to…
Energy levels of 30 low-lying states of Lu2+ and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double and partial triple excitations of Dirac-Fock wave…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
Infrared spectra of the CO2-N2 dimer are observed in the carbon dioxide nu3 asymmetric stretch region (~2350 cm-1) using a tunable infrared optical parametric oscillator to probe a pulsed slit jet supersonic expansion. Previous results for…
The lowest doublet electronic state for the lithium trimer (2A') is calculated for use in three-body scattering calculations using the valence electron FCI method with atomic cores represented using an effective core potential. It is shown…
Understanding the phase transition mechanisms in two-dimensional (2D) materials is a key to precisely tailor their properties at the nanoscale. Molybdenum ditelluride (MoTe2) exhibits multiple phases at room temperature, making it a…
Electronic spectra of C$_6$H are measured in the $18\,950-21\,100$ cm$^{-1}$ domain using cavity ring-down spectroscopy of a supersonically expanding hydrocarbon plasma. In total, 19 (sub)bands of C$_6$H are presented, all probing the…
New set of wavenumber values for electronic-vibro-rotational (rovibronic) transitions in limited part of the emission spectrum of the $D_2$ molecule ($545 \div 627$ nm) have been measured with a precision $0.007 \div 0.1$ cm$^{-1}$…