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Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments.
Lu, Jun-Bo; Cantu, David C; Xu, Cong-Qiao; Nguyen, Manh-Thuong; Hu, Han-Shi; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Li, Jun.
Afiliação
  • Lu JB; Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China.
  • Cantu DC; Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China.
  • Xu CQ; Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States.
  • Nguyen MT; Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China.
  • Hu HS; Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States.
  • Glezakou VA; Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China.
  • Rousseau R; Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States.
  • Li J; Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States.
J Chem Theory Comput ; 17(6): 3360-3371, 2021 Jun 08.
Article em En | MEDLINE | ID: mdl-34032441
We have developed a new set of norm-conserving pseudopotentials and companion Gaussian basis sets for the actinide (An) series (Ac-Lr) using the Goedecker, Teter, and Hutter (GTH) formalism with the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional of generalized gradient approximation. To test the accuracy and reliability of the newly parameterized An-GTH pseudopotentials and basis sets, a variety of benchmarks on actinide-containing molecules were carried out and compared to all-electron and available experimental results. The new pseudopotentials include both medium- ([Xe]4f14) and large-core ([Xe]4f145d10) options that successfully reproduce the structures and energetics, particularly redox processes. The medium-core size set, in particular, reproduces all-electron calculations over multiple oxidation states from 0 to VII, whereas the large-core set is suitable only for the early series elements and low oxidation states. The underlying reason for these transferability issues is discussed in detail. This work fills a critical void in the literature for studying the chemistry of 5f-block elements in the condensed phase.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China País de publicação: Estados Unidos