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Cover Image, Volume 36, Issue 11
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23909
Subject(s) - cover (algebra) , intersystem crossing , ring (chemistry) , singlet state , physics , trimer , degenerate energy levels , crystallography , ground state , chemistry , atomic physics , nuclear magnetic resonance , dimer , quantum mechanics , excited state , engineering , mechanical engineering , organic chemistry
According to high accuracy quantum chemical computations up to the CCSDTQ level, both 1 A 1 and 3 A ′ 2 states of silicon trimer are degenerate. An intersystem crossing between both states appears at a point of α = 68 ± 2° lying only 16 ± 4 kJ/mol above the ground state. On page 805 (DOI: 10.1002/jcc.23856 ), Nguyen Minh Tam, Tran Dieu Hang, Hung Tan Pham, Huyen Thi Nguyen, My Phuong Pham‐Ho, Pablo A. Denis, and Minh Tho Nguyen probe the chemical bonding of Si 3 using Walsh diagrams, electron localization function, and ring current analyses. The singlet three‐membered Si 3 exhibits paratropic ring current, which arises exclusively from σ electrons. Attachment of H + and Li + cations renders the ring more anti‐aromatic.