Lee-Yang-Parr density functional estimation, MP2 perturbation calculation and Davidson's accurate configuration interactions calculations for correlation energies of atoms were used for this test. In the density functional estimation a simple 3-21G basis set has produced the same results as the huge ...
Tracking electron motion in molecules is the key to understanding and controlling chemical transformations. Contemporary techniques in attosecond science are able to generate and trace the consequences of this motion in real time, but not in real space.
The results obtained are compared with detailed calculations of the electronic structure and potential energy curves of S22+ which are also presented. These computations are carried out using configuration interaction methodology. The experimental results are interpreted with and strongly supported by the ...
Time-dependent density functional theory (TD-DFT), however, has become the most common technique to compute absorption and fluorescence spectra of middle-sized molecules due to a reasonable trade-off between cost and accuracy [36]. The formal basis of TD-DFT is the Runge–Gross theorem [37],...
Single-molecule junctions are formed between a Au-metal substrate and a Au-coated cantilever in an environment of molecules. Measurements of current through the junction under an applied bias determine conductance, while simultaneous measurements of cantilever deflection relate to the force applied across...
High-level ab initio calculations were conducted to aid spectral assignments and provide insight into the chemical bonding in the AuX− and AuX2− molecules. Excellent agreement is achieved between the calculated electronic excitations and the observed spectra. Configuration interactions and spin−...
In addition, Kramers-restricted configuration interaction (KRCI) with the exact 2-component (X2C) Hamiltonian was utilised for the atoms and for the Cu-containing diatomic molecules. The influence of relativistic effects, spin-orbit coupling, core correlation effects and basis set incompleteness was ...
Electronic structure of atoms and molecules Optical spectroscopy Advertisement Nature Communications(Nat Commun) ISSN2041-1723(online) Sign up for theNature Briefingnewsletter — what matters in science, free to your inbox daily. Email address
Combined with the fact that intrinsically water molecule has a strong electric dipole, the dipole orientation of the reorganized water molecules should dramatically shift the band edge of 2D material. To quantitatively estimate the effect of water dipole, Fig. 1e shall be employed. By removing 2D...
Electronic Circular Dichroism (ECD) is a method that, in partnership with Vibrational Circular Dichroism (VCD), enhances the confidence in chiral analysis by determining the absolute configuration of a molecule through the measurement of the same phenomenon using electronic transitions. ...