相关论文: A six-dimensional H2-H2 potential energy surface f…
A mathematical phase-space representation of the 1-dimensional Schr\"odinger equation is employed to obtain bound and resonance states of the rotationally excited H$_2$ molecule. The structure of the phase-space tangent field is analyzed…
The transition dynamics from the low (L) to the high (H) confinement mode in magnetically confined plasmas is investigated using a first-principles four-field fluid model. Numerical results are in close agreement with measurements from the…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
We investigate the quantum phase transitions of bosonic polar molecules in a two-dimensional double layer system. We show that an interlayer bound state of dipoles (dimers) can be formed when the dipole strength is above a critical value,…
We consider bound and scattering states of the one-dimensional dimer formed by two coupled non-identical atoms when one of them also interacts with the zero-range potential located at the origin. By calculating the dimer localized and…
The pulsed-field-ionization zero-kinetic-energy photoelectron spectrum of H$_2$ has been recorded in the vicinity of the dissociative-ionization threshold following three-photon excitation via selected rotational levels of the B…
Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
In this work, we precisely measure the transition energies between the Rydberg state n$\text{D}_{5/2}$ to the nearby Rydberg states $(\e{n}+2)\text{P}_{3/2}$, $(\e{n}-2)\text{F}_{7/2}$ for the range $41\leq \e{n}\leq46$. This was done by…
Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of…
We have investigated the transition temperature $T_{\rm c}(H)$ of superconductiv ity in quasi-two-dimensional (Q2D) tight-binding electrons in a strong magnetic field. When the magnetic field is parallel to 2D conducting plane, $T_{\rm…
In this paper, we analyse the phase space structure of the roaming dynamics in a two degree of freedom potential energy surface consisting of two identical planar Morse potentials separated by a distance. This potential energy surface was…
Direct evidence of excitation of the 5p3/2 -> 6p3/2 electric dipole forbidden transition in atomic rubidium is presented. The experiments were performed in a room temperature rubidium cell with continuous wave extended cavity diode lasers.…
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…
An extensive set of fine structure levels and corresponding transition probabilities for allowed and forbidden transitions in Fe XVII is presented. A total of 490 bound energy levels of Fe XVII of total angular momenta 0 <= J <= 7 of even…
In this work the excited energy levels, reduced transition probabilities, $B(E2)\uparrow$, intrinsic quadrupole moments and deformation parameters have been calculated for $^{62-68}$Zn isotopes with neutrons (N=32,34,36 and 38 ). Nushellx…
We report combined studies on the prototypical S(^1D_2) + H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to…
One of the most striking many-body phenomena in nature is the sudden change of macroscopic properties as the temperature or energy reaches a critical value. Such equilibrium transitions have been predicted and observed in two and three…
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…
The potential energy curves of P2 and P2+ have been calculated using an approximate, albeit strictly N-representable, energy functional of the one-particle reduced density matrix: PNOF5. Quite satisfactory accord is found for the…