Relativistic Multireference Quantum Chemical Study of the Electronic Structure of Actinide Trioxide Molecules.

08:00 EDT 17th March 2017 | BioPortfolio

Summary of "Relativistic Multireference Quantum Chemical Study of the Electronic Structure of Actinide Trioxide Molecules."

Actinide trioxide (AnO3, An = U, Np, Pu, Am, Cm) molecules have been investigated by relativistic multireference quantum chemical calculations with the goal to elucidate their electronic structures. The molecular geometries of the ground and selected excited electronic states have been optimized at the spin-orbit-free complete active space second-order perturbation theory (SF-CASPT2) level. The low-lying vertical excitation states have been computed and characterized by CASPT2 calculations taking into account spin-orbit coupling. The reason for the considerable lengthening of the equatorial An-O bond in AmO3 and CmO3 with respect to the other trioxides has been analyzed on the basis of valence molecular orbitals of the SF ground electronic states. For the bond in question a singly occupied π orbital has been identified, this orbital is doubly occupied in the other (An = U, Np, Pu) trioxides. The clarified electronic structures of the investigated AnO3 molecules confirmed the pentavalent character of Am and Cm in their trioxides in contrast to the hexavalent character of U, Np, and Pu.


Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215


DeepDyve research library

PubMed Articles [40914 Associated PubMed Articles listed on BioPortfolio]

Direct Chemical Dynamics Simulations.

In a direct dynamics simulation the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and Hessian required from the simulation are o...

The shortest Th-Th distance from a new type of quadruple bond.

Compounds featuring unsupported metal-metal bonds between actinide elements remain highly sought after yet confined experimentally to inert gas matrix studies. Notwithstanding this paucity, actinide-a...

The Harvard organic photovoltaic dataset.

The Harvard Organic Photovoltaic Dataset (HOPV15) presented in this work is a collation of experimental photovoltaic data from the literature, and corresponding quantum-chemical calculations performed...

Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) including Spin-Orbit Coupling.

The low-lying electronic states of platinum ion (Pt(+)) and platinum monohalides (PtX; X = F, Cl, Br, and I) are calculated using the multireference configuration interaction method with relativistic ...

Understanding how Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections.

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) (Na...

Clinical Trials [1397 Associated Clinical Trials listed on BioPortfolio]

Intramedullary Fixation of Humerus Fractures Without Intramedullary Reaming

The purpose of the study is to evaluate the safety and efficacy of the composite Nail - the Quantum interlocking intramedullary nailing system in the reduction of humeral fractures.

Citicoline Treatment of Methamphetamine Dependence

The purpose of the study is to determine if citicoline ( a naturally occurring chemical in your body) is effective in helping people reduce their dependence on methamphetamine. The investi...

Magnetic Therapy in Migraine Prophylaxis

Background: The therapy with pulsed electromagnetic fields (PEFs) has been used as a therapeutic modality for at least 40 years. However, their effect in the migraine prophylaxis is unclea...

Effects of Electronic Cigarette Use on the Lungs

This randomized pilot clinical trial studies the effects of electronic cigarettes on the lungs. Studying the effects of electronic cigarettes on the lungs may provide the Food and Drug Adm...

Study of the Immediate Cardiovascular Effects of Electronic Cigarette in Subjects With Cardiovascular Disease

Justification Smoking is a major factor for mortality and cardiovascular morbidity. The electronic cigarette, sometimes presented as smoking cessation "classic" is expanding but its safety...

Medical and Biotech [MESH] Definitions

Nanometer sized fragments (the dots) of semiconductor crystalline material which emit PHOTONS. The wavelength is based on the quantum confinement size of the dot. They are brighter and more persistent than organic chemical INDICATORS. They can be embedded in MICROBEADS for high throughput ANALYTICAL CHEMISTRY.

Analysis of the energy absorbed across a spectrum of x-ray energies/wavelengths to determine the chemical structure and electronic states of the absorbing medium.

The study of systems, particularly electronic systems, which function after the manner of, in a manner characteristic of, or resembling living systems. Also, the science of applying biological techniques and principles to the design of electronic systems.

Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.

The study of the composition, chemical structures, and chemical reactions of living things.

Quick Search

DeepDyve research library

Searches Linking to this Article