相关论文: N$_3^+$: Full-Dimensional Potential Energy Surface…

A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…

A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…

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…

A very accurate, (HF)$_2$ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schr\"{o}dinger equation using…

The present work reports the spectroscopic parameters and molecular properties for the ground electronic state, $^1\Sigma^+$, of CdH$^+$, HgH$^{+}$, and YbH$^{+}$ molecular ions. We have used the state-of-the-art relativistic coupled…

The elastic resonance scattering protons decayed from $^{11}$B to the ground state of $^{10}$Be were measured using the thick-target technique in inverse kinematics at the Heavy Ion Research Facility in Lanzhou (HIRFL). The obtained…

State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…

Many-body variational ground-state wave function of two-dimensional electron system (2DES), localized in the main strip (MS)$L_{x}^{\square} \times L_{y}$ of the finite width $L_{x}^{\square}=\sqrt{2 \pi m} \ell_{0}$ (and the periodic…

The structure of the low-lying rotational levels of the X$^+$ $ ^2 \Sigma_g ^+$ ($v^+=0$) vibronic ground state of para-H$_2^+$ has been determined by combining frequency-comb calibrated continuous-wave high-resolution laser spectroscopy of…

The article presents calculated dissociative recombination (DR) rate coefficients for H+3 . The previous theoretical work on H+3 was performed using the adiabatic hyperspherical approximation to calculate the target ion vibrational states…

A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…

Resonant vibrational excitation cross sections and the corresponding rate coefficients for electron-N$_2$ collisions occurring through the N$_2^-(\textrm{X}\ ^2\Pi_g)$ resonant state are reviewed. New calculations are performed using…

Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…

Lines from HC3N and isotopic substituted species in ground and vibrationally excited states produce crowded millimeter and submillimeter wave spectra in the C-rich protoplanetary nebula CRL618. The complete sequence of HC3N rotational lines…

In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…

We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…

The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2 x 10^-4 cm^-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is…

Using microwave detected, microwave-optical double resonance, we have measured the homogeneous linewidths of individual rovibrational transitions in the \~A state of NH3, NH2D, NHD2, and ND3. We have used this excited state spectroscopic…

Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH$_3$CN) and methyl isocyanide (CH$_3$NC) of interest here, have been observed in various astrophysical environments. The accurate modeling of their abundance…

A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…