Related papers: A six-dimensional H2-H2 potential energy surface f…
We calculate reduced $B(E2)$ electromagnetic transition strengths for light nuclei of mass numbers $B=8,12,16,20,24$ and $32$ within the Skyrme model. We find that the predicted transition strengths are of the correct order of magnitude and…
The coupling energies between the buckled dimers of the Si(001) surface were determined through analysis of the anisotropic critical behavior of its order-disorder phase transition. Spot profiles in high-resolution low-energy electron…
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full…
Spectroscopy of hydrogen can be used for a search into physics beyond the Standard Model. Differences between the absorption spectra of H$_2$ as observed at high redshift and those measured in the laboratory can be interpreted in terms of…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed,…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
New sets of experimental wavenumber values for triplet-triplet rovibronic transitions of $H_2$ and $D_2$ for visible part of spectrum ($400 \div 700$ nm) have been obtained. The digital intensity registration providing a linear response of…
In this letter we propose a model which explains ultrafast and efficient photoisomerization reactions as driven by transitions between quasistationary states of one dimensional (1D) double well potential of an excited electronic state. This…
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/haTZ (aug-cc-pVTZ basis for 'O' atom and cc-pVTZ basis for…
The behavior of atomic H in a semi-bounded space $z \geq 0$ with the condition of "not going through" the boundary (the surface $z=0$) for the electronic wavefunction (WF) is considered. It is shown that in a wide range of "not going…
Two dimensional electron gases (2DEGs) at surfaces and interfaces of semiconductors are described straightforwardly with a 1D self-consistent Poisson-Schr\"{o}dinger scheme. However, their band energies have not been modeled correctly in…
Energies of ns[1/2] (n= 6-9), np[j] (n = 6-8), nd[j] (n= 6-7), and 5f[j] states in neutral Au and Au-like ions with nuclear charges Z = 80 - 83 are calculated using relativistic many-body perturbation theory. Reduced matrix elements,…
Adiabatic potential energy curves of the 3sSigma+, 3tSigma+, 2sPi and 2tPi states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the…
A five-dimensional coupled states (5D-CS) approximation is used to compute cross sections and rate coefficients for CO+H2 collisions. The 5D-CS calculations are benchmarked against accurate six-dimensional close-coupling (6D-CC)…
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
Within the tight-binding model taking into account the Coulomb repulsion of electrons at one site (the Hubbard model), an exact calculation of the Fourier transform of the anticommutator Green's function of the C2 dimer as a structural…
Most functional materials possess one single outstanding property and are limited to be used for a particular purpose. Instead of integrating materials with different functions into one module, designing materials with controllable…
We calculated all 2967 even and odd bound states of the adiabatic ground state of NO_2, using a modification of the ab initio potential energy surface of Leonardi et al. [J. Chem. Phys. 105, 9051 (1996)]. The calculation was performed by…
We investigate bound state solutions of the 2D Schr\"odinger equation with a dipole potential originating from the elastic effects of a single edge dislocation. The knowledge of these states could be useful for understanding a wide variety…