pure Coulomb part and of a vector-like perturbation with negative laplacian the energy levels belonging to a Coulomb multiplet are completely ordered: the energies increase with increasing J for fixed L and increasing L for fixed J , J and L being respectively the total and orbital angular ...
Corrections to the energy of S levels of positronium of order mα6 that are as large as several hundred kilohertz are obtained. A recoil correction of order α(Zα)5(m/M)m to the Lamb shift in hydrogen is calculated. This correction turns out to be too small from a phenomenological ...
(e) Schematics of the Ti 3d-orbital energy levels for the two distinct Ti sites labelled in b, Ti(1) and Ti(2). The two lowest-lying orbitals marked in red form two bands occupied by one electron per Ti. a 1.0 0.9 0.8 0.7 0.6 0.5 0.4 0.3 0 b 200 10 Pn O 150 c Ba 8 b ...
Deceptive orbital confinement at edges and pores of carbon-based 1D and 2D nanoarchitectures Ignacio Piquero-Zulaica Eduardo Corral-Rascón Johannes V. Barth Nature Communications (2024) Orbital-symmetry effects on magnetic exchange in open-shell nanographenes Qingyang Du Xuelei Su Ping Yu Nature...
Analytic energy gradient for second-order Mller-Plesset perturbation theory based on the fragment molecular orbital method The first derivative of the total energy with respect to nuclear coordinates (the energy gradient) in the fragment molecular orbital (FMO) method is applie... Takeshi,Nagata,...
Some low-lying states of the nine-valence-electron systems HBeP- and HPBe- anions have been studied for the first time using three methods CASSCF, CASPT2 and B3LYP with the contracted atomic natural orbital (ANO) and cc-pVTZ basis sets. The geometries of all stationary points along the po...
The reaction C2H5Cl+OH→C2H5Cl+H2O (α and β abstraction) has been investigated byabinitiomolecular orbital theory with several basis sets and levels of c... S Sekus?Ak,H Gu?Sten,A Sabljic? - 《Journal of Chemical Physics》 被引量: 77发表: 1995年 How to Prove Inductive Theorems? Qu...
Although the compounds are different, they all share the common trait of being highly conjugated systems. This conjugation allows electrons to move easily because of the small gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). The energy ...
Here, we introduce the kagome-lattice tight-binding model with a singled-orbital of each vanadium site (A, B, or C) shown in Fig.1a. (Thed-orbital belongs tob3gof theD2hpoint group at V site, while its representation is not essential here). The kinetic term is given by{\hat{H}}_...
Modern technological advances allow for the study of systems with additional synthetic dimensions. Higher-order topological insulators in topological states of matters have been pursued in lower physical dimensions by exploiting synthetic dimensions with