Valence and charge-transfer optical properties for some Si<sub>n</sub>C<sub>m</sub> (m, n &#8804; 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy.

Lutz, Jesse J; Duan, Xiaofeng F; Ranasinghe, Duminda S; Jin, Yifan; Margraf, Johannes T; Perera, Ajith; Burggraf, Larry W; Bartlett, Rodney J

Valence and charge-transfer optical properties for some Si_nC_m (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy.

Lutz, Jesse J; Duan, Xiaofeng F; Ranasinghe, Duminda S; Jin, Yifan; Margraf, Johannes T; Perera, Ajith; Burggraf, Larry W; Bartlett, Rodney J.

Afiliação

Lutz JJ; Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433, USA.
Duan XF; Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433, USA.
Ranasinghe DS; Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
Jin Y; Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
Margraf JT; Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
Perera A; Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
Burggraf LW; Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433, USA.
Bartlett RJ; Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

J Chem Phys ; 148(17): 174309, 2018 May 07.

Article em En | MEDLINE | ID: mdl-29739206

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article