相关论文: Selective Bond-Breaking in Formic Acid by Dissocia…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We model two bosons in an optical lattice near a Feshbach or photoassociation resonance, focusing on the Bose-Hubbard model in one dimension. Whereas the usual atoms-only theory with a tunable scattering length yields one bound state for a…
We present the results of theoretical investigation on the electronic structure, bonding nature and ground state properties of Th$_2$Al and Th$_2$AlH$_4$ using generalized-gradient-corrected first-principles full-potential…
We study the ground-state properties of one-dimensional mixtures of bosonic and fermionic atoms resonantly coupled to fermionic Feshbach molecules. When the particle densities of fermionic atoms and Feshbach molecules differ, the system…
The electron-electron correlation term in two-atomic collision is the most important, most difficult term to obtain the effective interatomic potential. Generally the H and H collision is a four center problem. It is extremely difficult to…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
We develop the theory of radiative association of an atom and a diatomic molecule within a close-coupling framework. We apply it to the formation of H$_3^-$ after the low energy collision (below 0.5 eV) of H$_2$ with H$^-$. Using recently…
We have studied electron-induced ion-pair dissociation dynamics of CO using the state-of-art velocity map imaging technique in combination with a time-of-flight-based two-field mass spectrometer. Extracting the characteristics for O$^-$/CO…
Our previous studies of dissociative recombination, and vibrational excitation/de-excitation of the BeH$^+$ ion, based on the multichannel quantum defect theory, are extended to collision energies above the dissociation threshold, taking…
We report on higly accurate absolute frequency measurement against a femtosecond frequency comb of 6 saturated absorption lines of formic acid (HCOOH) with an accuracy of 1 kHz. We also report the frequency measurement of 17 other lines…
Pair-correlated fermionic atoms are created through dissociation of weakly bound molecules near a magnetic-field Feshbach resonance. We show that correlations between atoms in different spin states can be detected using the atom shot noise…
Total and partial cross sections for breakup of ground rovibronic state of H$_2^+$by photon impact are calculated using the exact nonadiabatic nonrelativistic Hamiltonian without approximation. The converged results span six orders of…
We present the first theoretical treatment of the formation of highly excited neutral H atoms (H$^{*}$) for strongly driven H$_{2}$. This process, with one electron ionizing and one captured in a Rydberg state, was recently reported in an…
High-resolution mass spectra of helium droplets doped with C$_{60}$ and formic acid (FA) are ionized by electrons. Positive ion mass spectra reveal cluster ions [(C$_{60}$)$_p$FA$_n$]$^+$ together with their hydrogenated and dehydrogenated…
We report a computational study of the anion states of the resveratrol (RV) and resorcinol (RS) molecules, also investigating dissociative electron attachment (DEA) pathways. RV has well known beneficial effects in human health, and its…
For understanding carbon erosion and redeposition in nuclear fusion devices, it is important to understand the transport and chemical break-up of hydrocarbon molecules in edge plasmas, often diagnosed by emission of the CH A^2\Delta -…
The hydroxyl radical, OH, is an important component of many natural and technological plasmas but there is little available information on processes involving its collisions with low-energy electrons. Low-energy electron collisions with OH…
We report on the creation of heterospecies bosonic molecules, associated from an ultracold Bose-Bose mixture of 41K and 87Rb, by using a resonantly modulated magnetic field close to two Feshbach resonances. We measure the binding energy of…
Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…