相关论文: Electronic structure of norbornadiene and quadricy…
Recent results of meson photo-production at the existing electron machines with polarized real photon beams and the measurement of polarization observables of the final state baryons have provided high precision data that led to the…
Photoexcitation of the nucleon is studied in the framework of the constituent quark model with nonrelativistic quark-quark interactions. Utilizing the dominance of the pairwise structure of the relevant three-quark potential, the bound and…
We study structure of excited states of 10Be with the method of variation after spin parity projection in the framework of antisymmetrized molecular dynamics. Present calculations describe many excited states and reproduce the experimental…
We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both…
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…
A model for determining the hyperfine structure of the excited electronic states of diatomic bialkali heteronuclear molecules is formulated from the atomic hyperfine interactions, and is applied to the case of bosonic $^{39}$KCs and…
At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical…
We report studies of the electronic structure and elementary excitations of doped and undoped cuprate chains, ladders and planes. Using high energy spectroscopies such as x-ray absorption, core level photoemission and angle resolved…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
A barrier to realizing the potential of molecules for quantum information science applications is a lack of high-fidelity, single-molecule imaging techniques. Here, we present and theoretically analyze a general scheme for dispersive…
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions and structural changes in molecules, or capturing molecular…
We use photoemission spectroscopy to study electronic structures of pristine and K-doped solid picene. The valence band spectrum of pristine picene consists of three main features with no state at the Fermi level (EF), while that of K-doped…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…