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Issue 22, 2015
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Singlet ground state actinide chemistry with geminals

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Abstract

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.

Graphical abstract: Singlet ground state actinide chemistry with geminals

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Publication details

The article was received on 14 Nov 2014, accepted on 29 Apr 2015 and first published on 30 Apr 2015


Article type: Paper
DOI: 10.1039/C4CP05293E
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Citation: Phys. Chem. Chem. Phys., 2015,17, 14427-14436

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    Singlet ground state actinide chemistry with geminals

    P. Tecmer, K. Boguslawski and P. W. Ayers, Phys. Chem. Chem. Phys., 2015, 17, 14427
    DOI: 10.1039/C4CP05293E

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