Bonding and singlet-triplet gap of silicon trimer: effects of protonation and attachment of alkali metal cations.

Tam, Nguyen Minh; Hang, Tran Dieu; Pham, Hung Tan; Nguyen, Huyen Thi; Pham-Ho, My Phuong; Denis, Pablo A; Nguyen, Minh Tho

Tam, Nguyen Minh; Hang, Tran Dieu; Pham, Hung Tan; Nguyen, Huyen Thi; Pham-Ho, My Phuong; Denis, Pablo A; Nguyen, Minh Tho.

Afiliação

Tam NM; Institute for Computational Science and Technology (ICST), Quang Trung Software City, Ho Chi Minh City, Vietnam; Department of Chemistry, University of Leuven, B-3001, Leuven, Belgium.

J Comput Chem ; 36(11): 805-15, 2015 Apr 30.

Article em En | MEDLINE | ID: mdl-25694392

Palavras-chave

CCSD(T)/CBS; CCSDT; CCSDTQ; G4 method; electron localization function; metal cation affinities; proton affinity; ring current; silicon trimer; singlet-triplet gap

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article