相关论文: A global potential energy surface for H$_3^+$
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
We report the potential energy curve, the diagonal Born-Oppenheimer, non-adiabatic mass, relativistic, and leading-order QED corrections for the ground electronic state of the helium dimer cation; the higher-order QED and finite-nuclear…
The fundamentals and higher vibrationally excited states for the N$_3^+$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensional potential energy surfaces (PESs) at the CCSD(T)-F12 and…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
Using the ground potential energy surface[M. Ayouz \textit{et\, al}. J. Chem Phys \textbf{132} 194309 (2010)] of the H$_3^-$ molecule, we have determined the energies and widths of the complex resonant levels of H$_3^-$ located up to 4000…
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
The collision dynamics of $^{17}O_2(^3\Sigma_g^-) +^{17}O_2(^3\Sigma_g^-)$ in the presence of a magnetic field is studied within the close-coupling formalism in the range between 10 nK and 50 mK. A recent global {\em ab initio} potential…
Accurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated. After an extensive methodological study, the CCSD(T) method with the…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…