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Towards understanding the magnetism of Os(IV) complexes: an ab initio insight

2021 ◽  
Author(s):  
Liviu Ungur ◽  
Katharina Pallitsch ◽  
Zeid Abdullah ALOthman ◽  
Abdullah Al-Kahtani ◽  
Vladimir Arion ◽  
...  
Keyword(s):  
Ab Initio ◽  
Caspt2 Calculations

The magnetism of a recently synthesized trans-[Os$^{\text IV}$Cl$_{4}$($\kappa$N$_{1}$-Hind)$_{2}$] complex (5$d^{4}$-system), where Hind$=$2H-indazole, was studied experimentally and theoretically. Relativistic CASSCF/CASPT2 calculations for this and model [Os$^{\text IV}$Cl$_{6}]^{2-}$ complexes were employed to...

scholarly journals Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation

RSC Advances ◽  
2021 ◽  
Vol 11 (52) ◽  
pp. 32792-32798
Author(s):  
Yang He ◽  
Dong-Hui Xu ◽  
Yan-Jun Zhang ◽  
Chun Zhang ◽  
Jian-Min Guo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition ◽  
Microscopic Mechanism ◽  
High Level ◽  
Caspt2 Calculations

The microscopic mechanisms of light-induced tetrazole-quinone 1,3-dipolar cycloaddition are elucidated using high level MS-CASPT2 calculations.

AuSi molecule revisited: IOTC / CASSCF / CASPT2 calculations

2020 ◽  
Author(s):  
Maria Barysz ◽  
Ivan Černušák ◽  
Vladimir Kellö ◽  
Pavel Neogrády
Keyword(s):  
Caspt2 Calculations

Synthesis, photophysical characterization, CASSCF/CASPT2 calculations and CT-DNA interaction study of amino and azido benzazole analogues

2020 ◽  
Vol 297 ◽  
pp. 111938 ◽  
Author(s):  
Eduarda S. Gil ◽  
Cláudia B. da Silva ◽  
Pablo A. Nogara ◽  
Carolina H. da Silveira ◽  
João B.T. da Rocha ◽  
...  
Keyword(s):  
Dna Interaction ◽  
Interaction Study ◽  
Ct Dna ◽  
Caspt2 Calculations

The ground and excited low-lying states of VSi20/−/+ clusters from CASSCF/CASPT2 calculations

2019 ◽  
Vol 721 ◽  
pp. 111-116 ◽  
Author(s):  
Minh Thao Nguyen ◽  
Quoc Tri Tran ◽  
Van Tan Tran
Keyword(s):  
Caspt2 Calculations
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