相关论文: Long-range interactions in the ozone molecule: spe…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
Ozone (O3) is a triatomic molecule of central importance in the chemistry and physics of the Earth's and other planetary atmospheres. Beyond its environmental significance, a detailed understanding of the electronic structure and ionization…
We revisit the derivation of multipole contributions to the atom-wall interaction previously presented in [G. Lach et al., Phys. Rev. A 81, 052507 (2010)]. A careful reconsideration of the angular-momentum decomposition of the second-,…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er$_2$ Feshbach molecules…
The term "long-range interactions" refers to electrostatic and magnetostatic potential energies between atoms and molecules with mutual distances ranging from a few tens to a few hundreds Bohr radii. The involved energies are much smaller…
Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of $^{16}$O$_3$ were determined using a previously-developed efficient approach, which combines hyperspherical coordinates and a complex absorbing…
The long-range quadrupole-quadrupole ($\sim R^{-5}$) and leading dispersion ($\sim R^{-6}$) interactions between all pairs of excited Hg($6s6p$) $^3P_0$, $^3P_1$, $^3P_2$, and $^1P_1$ atoms are determined. The quadrupole moments are…
The collision dynamics of $^{17}O_2(^3\Sigma_g^-) +^{17}O_2(^3\Sigma_g^-)$ in the presence of a magnetic field is studied within the close-coupling formalism in the range between 10 nK and 50 mK. A recent global {\em ab initio} potential…
Using the ground potential energy surface[M. Ayouz \textit{et\, al}. J. Chem Phys \textbf{132} 194309 (2010)] of the H$_3^-$ molecule, we have determined the energies and widths of the complex resonant levels of H$_3^-$ located up to 4000…
The interaction between a Rydberg electron and a neutral atom situated inside its extended orbit is described via contact interactions for each atom-electron scattering channel. In ultracold environments, these interactions lead to…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…
We present a quantum mechanical study of the diatomic hydrogen $H(^{2}S)$ and oxygen $O(^{3}P)$ collision and energy transfer for its four molecular symmetry $(X^{2}\Pi, ^{2}\Sigma^{-}, ^{4}\Pi, ^{4}\Sigma^{-})$, which is important for the…
We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…
A localized description, rather than energy bands, is appropriate for the manganite substrate. Empty substrate levels lower in energy than occupied oxygen levels indicate need for further terms beyond the Local Density Approximation. So…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
The dipolar dissociation of molecular oxygen due to 21-35 eV energy electron collision has been studied using the time sliced velocity map imaging technique. A rough estimation about the threshold of the process and the kinetic energy and…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
We calculate pair potential curves for interacting Rydberg atoms in a constant electric field and use them to determine the effective $C_3$ dipole-dipole and $C_6$ van der Waals coefficients. We compare the $C_3$ and $C_6$ with experiments…
The hydroxyl radical, OH, is an important component of many natural and technological plasmas but there is little available information on processes involving its collisions with low-energy electrons. Low-energy electron collisions with OH…