Related papers: Electronic structure of the Magnesium hydride mole…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly…
The static dipole polarizabibility for the $1s\sigma$ electron state of the $\mathrm{H}_{2}^{+}$ hydrogen molecular ion is calculated within Born-Oppenheimer approximation. The variational expansion with randomly chosen exponents has been…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in {\it J. Phys. B44, 101002 (2011)}. The ten low-lying eigenstates of…
Accurate calculations for the ground state of the molecular ions He$_2^{3+}$ and HeH$^{2+}$ placed in a strong magnetic field $B\gtrsim 10^{2}$ a.u. ($\approx 2.35 \times 10^{11}$G) using the Lagrange-mesh method are presented. The…
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…
Molecular ions formed in cold hybrid ion-atom experiments may find interesting applications ranging from precision measurements to controlled chemical reactions. Here, we investigate electronic structure of the Sr$_2^+$ molecular ion, which…
The high resolution rovibronic line list of MgH+ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction plus Davidson correction (MRCI+Q) and…
The magnetic dipole transitions in the homonuclear molecular ion H$_2^+$ are obtained for a wide range of $v$ and $L$, vibrational and total orbital momentum quantum numbers, respectively. Calculations are performed in the nonrelativistic…
In the present paper we analyze in detail several properties of the MgH$^-$ anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with higher reliability specific molecular features…
A procedure is described for the precise nonrelativistic evaluation of the dipole polarizabilities of H_2^+ and D_2^+ that avoids any approximation based on the size of the electron mass relative to the nucleus mass. The procedure is…
Interpretations of the very rich second solar spectrum of the MgH molecule face serious problems owing to the complete lack of any information about rates of collisions between the MgH and hydrogen atoms. This work seeks to begin the…
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The…
A detailed study of the low-lying electronic states ${}^1\Si,{}^3\Si,{}^3\Pi,{}^3\De$ of the $\rm{HeH}^+$ molecular ion in parallel to a magnetic field configuration (when $\al$-particle and proton are situated on the same magnetic line) is…
This paper is a theoretical work in support of a newly proposed experiment (R. Stutz and E. Cornell, Bull. Am. Soc. Phys. 89, 76 2004) that promises greater sensitivity to measurements of the electron's electric dipole moment (EDM) based on…
The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the…
We present an ab initio study of the HeH$^+$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 $^1 \Sigma^+$, 19 $^3\Sigma^+$, 12…
The ^1{\Sigma}^+ electronic ground states of MgLi^+ and CaLi^+ molecular ions are investigated for their spectroscopic constants and properties such as the dipole- and quadrupole moments, and static dipole polarizabilities. The quadrupole…