Fully relativistic study of polyatomic closed-shell E121X3 (X = I, At, Ts) molecules: Effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian
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Published:2023-11
Issue:
Volume:1229
Page:114298
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ISSN:2210-271X
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Container-title:Computational and Theoretical Chemistry
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language:en
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Short-container-title:Computational and Theoretical Chemistry
Author:
de Macedo Luiz Guilherme Machado,Vidigal Batista Marina,Santos Bianca Maia Pardini,Gargano Ricardo
Funder
Fundação de Amparo à Pesquisa do Estado de Minas Gerais
Fundação de Apoio à Pesquisa do Distrito Federal
Conselho Nacional de Desenvolvimento Científico e Tecnológico
Universidade Federal de São João del-Rei
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
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