Singlet ground state actinide chemistry with geminals

文献情報

出版日 2015-04-30

DOI 10.1039/C4CP05293E

インパクトファクター 3.676

著者

Paweł Tecmer, Katharina Boguslawski, Paul W. Ayers

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要旨

We present the first application of the variationally orbital optimized antisymmetric product of 1-reference orbital geminals (vOO-AP1roG) method to singlet-state actinide chemistry. We assess the accuracy and reliability of the AP1roG ansatz in modelling the ground-state electronic structure of small actinide compounds by comparing it to standard quantum chemistry approaches. Our study of the ground state spectroscopic constants (bond lengths and vibrational frequencies) and potential energy curves of actinide oxides (UO22+ and ThO2) as well as the energetic stability of ThC2 isomers reveals that vOO-AP1roG describes the electronic structure of heavy-element compounds accurately, at mean-field computational cost.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.