相关论文: Pseudo-Jahn-Teller interaction among electronic re…
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…
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 developed a theoretical method for interpretation of photoionization experiments with the H_3 molecule. In the present study we give a detailed description of the method, which combines multichannel quantum defect theory, the…
A theoretical description of the dissociative recombination process for the HCO+ ion suggests that the nonadiabatic Renner-Teller coupling between electronic and vibrational degrees of freedom plays an important role. This finding is…
Topological and geometrical methods are used to calculate the pseudorotational part of the vibronic spectrum for an electronic triplet of an octahedral, tetrahedral, or icosahedral molecule. The calculations take into account the nontrivial…
The d+N systems are studied in a three-body model, using phenomenological N-N interactions. The scattering matrices are calculated by using the Kohn-Hulthen variational method. Then, they are analytically continued to complex energies and…
In quantum dot circuits, screening electron clouds in strongly-coupled leads will hybridize with the states of the artificial atom. Using a three-terminal geometry, we directly probe the atomic structure of a quantum dot with Kondo…
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…
Search for configuration space with welldefined topological (Berry) phases corresponding to Jahn Teller (JT) conical intersection (CI) and Renner Teller(RT) parabolic intersection (PI) in the linear tetra-atomic molecular system on…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
The cross section for dissociative recombination of BeH^+ is calculated by solution of the time-dependent Schrodinger equation in the local complex potential approximation. The effects of couplings between resonant states and the Rydberg…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…
We show that a dense spectrum of chaotic multiply-excited eigenstates can play a major role in collision processes involving many-electron multicharged ions. A statistical theory based on chaotic properties of the eigenstates enables one to…
Highly excited eigenstates of atoms and ions with open f shell are chaotic superpositions of thousands, or even millions of Hartree-Fock determinant states. The interaction between dielectronic and multielectronic configurations leads to…
Based on an accurate determination of the potential energy surfaces of Rb$_3^+$ correlated to its first asymptotic limit Rb$^+$$+$Rb($5s$)$+$Rb($5s$), we identify the presence of intersections of a pair of singlet and triplet surfaces over…
We have investigated the possible existence of a $^7$H resonant state, considered as a five-body system consisting of a $^3$H core with four valence neutrons. To this aim, an effective n-$^3$H potential is constructed in order to reproduce…
The Jahn-Teller model with $E\otimes\beta$ electron-phonon coupling and local (Hubbard-like) Coulomb interaction is considered to describe a lattice system with two orbitals per site at half filling. Starting from a state with one electron…
We investigate the low-temperature magnetic and quantum properties of hexanuclear Fe$^ {3+}_6$ complexes under an external magnetic field. We primarily study the impact of competing exchange interactions and their asymmetries induced by the…
We theoretically study slow collisions of NH$_3$ molecules with He atoms, where we focus in particular on the observation of scattering resonances. We calculate state-to-state integral and differential cross sections for collision energies…