相关论文: A global potential energy surface for H$_3^+$
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 process $e^{+}e^{-}\to p\bar{p}\pi^{0}$ is studied at 20 center-of-mass energies ranging from 2.1000 to 3.0800 GeV using 636.8 pb$^{-1}$ of data collected with the BESIII detector operating at the BEPCII collider. The Born cross…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is…
There are about 33, 6.5 and 1.0 pb$^{-1}$ of $e^+e^-$ annihilation data have been taken around the center-of-mass energies of $\sqrt s=$ 3.773 GeV, at $\sqrt s=$ 3.650 GeV and at $\sqrt s=$ 3.6648 GeV, respectively, with the BES-II detector…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential $I_0$, $n(|\br|\to\infty) \sim \text{exp}(-2\sqrt{2I_0}\,r)$. This dictates the orbital energy of…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
The cross section of the process $e^+e^-\to \pi^+\pi^-\pi^0$ was measured in the Spherical Neutral Detector (SND) experiment at the VEPP-2M collider in the energy region $\sqrt[]{s}$ below 980 MeV. This measurement was based on about $1.2…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…
We report on our new calculations of unified line profiles of K perturbed by He using ab initio potential data for the conditions prevailing in cool substellar brown dwarfs and hot dense planetary atmospheres with temperatures from…
We report the derivation of rate coefficients for the rotational (de-)excitation of PO$^+$ induced by collisions with H$_2$. The calculations were performed on a four-dimensional potential energy surface, obtained on top of highly accurate…
A detailed interpretation of the detected emission lines of environments in which propyne (or methyl acetylene, CH$_3$CCH) is observed requires a knowledge of its collisional rate coefficients with the most abundant species in the…
A new line list for H$_2$$^{16}$O is presented. This line list, which is called POKAZATEL, includes transitions between rotation-vibrational energy levels up to 41000 cm$^{-1}$ in energy and is the most complete to date. The potential…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
We calculate the full ${\cal O}(\alpha_{ew})$ electroweak corrections to the Higgs pair production process $e^+ e^- \to H H Z$ at an electron-positron linear collider in the standard model, and analyze the dependence of the Born cross…
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…