相关论文: A six-dimensional H2-H2 potential energy surface f…
We present a method for calculation of the second-order exchange-dispersion energy in the framework of the symmetry-adapted perturbation theory (SAPT) for weakly interacting monomers described with multiconfigurational wave functions. The…
In the spirit of the thin-layer quantization scheme, we give the effective Hamiltonian describing the noninteracting electrons confined to an annular corrugated surface, and find that the geometrically induced potential is considerably…
Full-dimensional quantum scattering calculations are reported for ro-vibrational transitions in HD+HD collisions using a highly accurate interaction potential for the H$_2$-H$_2$ system. Several near-resonant ro-vibrational transitions are…
We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy…
We computed by a modified tight binding approximation, the total electronic energy of three different hybrid polymers: $H-SiO_2$, $CH_3-SiO_2$ and $C_6H_5-SiO_2$. We made the hypothesis that the structures of these polymers are amorphous.…
In this work we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with $A=2,3,4,5,6$ atoms with an inter-particle potential which does not present a strong repulsion at short distances.…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
We have calculated the incident photon power density P_2 for which the two-step induced emission rate from an isomeric nucleus becomes equal to the natural isomeric decay rate. We have analyzed two-step transitions for isomeric nuclei with…
From general arguments, that are valid for spin models with sufficiently short-range interactions, we derive strong constraints on the excitation spectrum across a continuous phase transition at zero temperature between a magnetic and a…
The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of…
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment…
This work studies the systematic reduced transition probabilities B(E2), intrinsic quadrupole moments and deformation parameters of Pd isotopes with even neutrons from N= 62 to 66. The downward reduced transition probabilities B(E2) from…
We consider the problem of minimizing the Willmore energy connected surfaces with prescribed surface area which are confined to a finite container. To this end, we approximate the surface by a phase field function $u$ taking values close to…
We report a detailed experimental study of the band structure of the recently discovered topological material $\textrm{Hf}_{2}\textrm{Te}_2\textrm{P}$. Using the combination of scanning tunneling spectroscopy and angle-resolved…
We investigate the time-dependent Casimir-Polder potential of a polarizable two-level atom placed near a surface of arbitrary material, after a sudden change in the parameters of the system. Different initial conditions are taken into…
The dynamics of H atom recombination on materials of interest for a EUV lithographer was studied under a longterm low-pressure H2 plasma exposure. The similarity of the experimental plasma with the typical EUV-induced plasma over the…
We have observed the S- and Q-branch Raman spectra of H2, HD, and D2 adsorbed at 85K and pressures up to 8 atm on single-walled, carbon nanotubes (SWNT). Comparative data for H2 on graphite and C60 were also collected. For each adsorbate,…
Accurate absolute level energies of the $B\,^1\Sigma^{+}_{u}$, $v=0-8, N$ and $EF\,^{1}\Sigma^{+}_{g}$, $v=0-21, N$ rovibrational quantum states of molecular deuterium are derived by combining results from a Doppler-free two-photon laser…
A two-dimensional gas of non-interacting quasiparticles in a nearly periodic potential is considered at zero temperature. The potential is a superposition of a periodic potential, induced by the charge density wave of a Wigner crystal, and…
Potential energy surfaces of nine even-even isotopes of Pt, Hg, and Pb around $^{186}$Pt are evaluated within a macroscopic-microscopic model based on the Lublin-Strasbourg-Drop macroscopic energy and the microscopic energy obtained using…