相关论文: A six-dimensional H2-H2 potential energy surface f…
We report a detailed scaling analysis of resistivity \rho(T,n) measured for several high-mobility 2D electron systems in the vicinity of the 2D metal-insulator transition. We analyzed the data using the two parameter scaling approach and…
Energy levels of the four lowest bands in 160,162,164Dy and 168Er, B(E2) transition strengths between the levels, and the B(M1) strength distribution of the ground state, all calculated within the framework of pseudo-SU(3) model, are…
We study the behavior of steady state voltage potentials in two kinds of bidimensional media composed of material of complex permittivity equal to 1 (respectively $\alpha$) surrounded by a thin membrane of thickness $h$ and of complex…
Recent works have shown that the spectroscopic access to highly-excited states provides enough information to characterize transition states in isomerization reactions. Here, we show that the transition state of the bond breaking HCN-HNC…
We present systematic relativistic many-body calculations of multipole transition properties for singly charged aluminum ion (Al II) using a method that combines the configuration interaction and many-body perturbation theory (CI+MBPT). Our…
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…
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…
Manipulating crystal structure and the corresponding electronic properties in quantum materials provides opportunities for the exploration of exotic physics and practical applications. Here, by ultrafast electron diffraction, structure…
An analysis of the measured rovibrational transitions is carried out for the 12C32S2 isotopologue of carbon disulfide. Data from 21 sources is extracted and validated using a consistent set of standard linear molecule quantum numbers. A…
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 present an efficient new computational method for calculating the binding energies of the bound states of ultracold alkali-metal dimers in the presence of magnetic fields. The method is based on propagation of coupled differential…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
The experimental characterization of scattering resonances in low energy collisions has proven to be a stringent test for quantum chemistry calculations. Previous measurements on the NO-H$_2$ system at energies down to $10$ cm$^{-1}$…
We present a unified variational treatment of the magnetic dipole matrix elements, Einstein coefficients and line strength for general open-shell diatomic molecules in the general purpose diatomic code Duo. Building on previous work in…
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…
By employing the exact-diagonalization method, we revisit the ground-state phase diagram of the Haldane-Hubbard model on the honeycomb lattice with staggered sublattice potentials. The phase diagram includes the band insulator, Mott…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
The experimental study of the CO$_2$ phase diagram is hampered by strong kinetic effects leading to wide regions of metastability and to large uncertainties in the location of phase boundaries. Here we determine the CO$_2$ phase boundaries…
HfSe2 and ZrSe2 are newly discovered two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) with promising properties for future nanoelectronics and optoelectronics. We theoretically revealed the electronic and optical…