相关论文: Ab initio potential energy surfaces, bound states …

State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\Sigma_u^+, c^3\Pi_u, and a^3\Sigma_u^+ manifold of the strontium dimer, the spin-orbit and nonadiabatic…

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}…

The possibility of laser cooling and the presence of closely spaced rovibrational doublets make polyatomic molecules an attractive platform for the $\mathcal{P}$, $\mathcal{T}$-violation searches. We study the spectrum of the lowest…

In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…

We present four-dimensional ab initio potential energy surfaces for the three spin states of the NH-NH complex. The potentials are partially based on the work of Dhont et al. [J. Chem. Phys. 123, 184302 (2005)]. The surface for the quintet…

Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from \textit{ab initio} electronic structure calculations is refined…

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…

This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…

We present a six-dimensional potential energy surface for the H2-H2 dimer based on ab initio electronic structure calculations. The surface is intended to describe accurately the bound and quasibound states of the dimers H2-H2, D2-D2, and…

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1{\Sigma}+ electronic…

We present a deperturbation analysis of the spin-orbit coupled $\rm A^1\Sigma^+$ and $\rm b^3\Pi_{0^+}$ states of LiRb based on the rovibrational energy levels observed previously by photoassociation spectroscopy in bosonic $^7$Li$^{85}$Rb…

We explore the character of a novel set of ``field-linked'' states that were predicted in [A. V. Avdeenkov and J. L. Bohn, Phys. Rev. Lett. 90, 043006 (2003)]. These states exist at ultralow temperatures in the presence of an electrostatic…

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…

Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…

Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. This makes it a promising candidate for experimental study of the $\mathcal{P}$,$\mathcal{T}$-violation. Previous…

The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…

We performed a diabatization of the mutually perturbed $1^1\Pi$ and $2^1\Pi$ states of KRb based on both electronic structure calculation and direct coupled-channel deperturbation analysis of experimental energies. The potential energy…

Rotationally resolved spectra of the C$^2\Sigma^+$-X$^2\Pi$ electronic system of the CH radical were measured using cavity ring-down spectroscopy in supersonically expanding, planar hydrocarbon plasma. The experimental conditions allowed…

Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…

Exactly solvable rererence potentials of several smoothly joined Morse-type components were constructed for the lowest two excimer states of Ar2 molecule. The parameters of the potentials have been ascertained by fitting to the experimental…