actinide moleculesRelativistic multireference configuration interaction calculations are carried out on the low-lying electronic states of the CUO molecule at linear geometries. The results of these and previous CUO calculations are discussed on the basis of the natures of these states and the advantages...
molecules DNA wave number 1214 cm -1 wave number 2282 cm -1 wave number 2264 cm -1 wave number 1039 cm -1 wave number 1198 cm -1 wave number 623 cm -1 wave number 835 cm -1 wave number 1256 cm -1 wave number 2037 cm -1/ A8715B Biomolecular structure, configuration, conformation...
A theoretical study of the molecules BeF and BeF+ in their lowest-lying electronic states lowest-lying electronic states of the ion BeF+ are described theoretically using the multi-reference single and double excitations configuration interaction ... FR Ornellas,FBC Machado,O Roberto-Neto - 《Molec...
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 ...
On the basis of the electronic structure and optimum geometry of the molecules, the spectra of electronic transitions to the excited states, the dipole moments, and oscillator strengths of the transitions were calculated by the method of configuration interaction. Typical features of the electronic ...
Molybdenum disulfide, as an electronic highly-adjustable catalysts material, tuning its electronic structure is crucial to enhance its intrinsic hydrogen evolution reaction (HER) activity. Nevertheless, there are yet huge challenges to the understanding
Electronic states of CsLi and CsLi+ molecules Configuration interaction calculations have been carried out on electronic states of the CsLi molecule and the CsLi + cation. Adiabatic potential energy, ... N Khelifi,R Dardouri,OM Al-Dossary - 《Journal of Applied Spectroscopy》 被引量: 13发表...
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−...
The proposal that paramagnetic transition metal complexes could be used as qubits for quantum information processing (QIP) requires that the molecules retain the spin information for a sufficient length of time to allow computation and error correction.
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. ...