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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23856
|2 doi
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|a pubmed24n0821.xml
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|a (DE-627)NLM246359447
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|a (NLM)25694392
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Tam, Nguyen Minh
|e verfasserin
|4 aut
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|a Bonding and singlet-triplet gap of silicon trimer
|b effects of protonation and attachment of alkali metal cations
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 15.05.2015
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|a Date Revised 26.03.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a We revisit the singlet-triplet energy gap (ΔE(ST)) of silicon trimer and evaluate the gaps of its derivatives by attachment of a cation (H(+), Li(+), Na(+), and K(+)) using the wavefunction-based methods including the composite G4, coupled-cluster theory CCSD(T)/CBS, CCSDT and CCSDTQ, and CASSCF/CASPT2 (for Si3) computations. Both (1)A1 and (3)A2' states of Si3 are determined to be degenerate. An intersystem crossing between both states appears to be possible at a point having an apex bond angle of around α = 68 ± 2° which is 16 ± 4 kJ/mol above the ground state. The proton, Li(+) and Na(+) cations tend to favor the low-spin state, whereas the K(+) cation favors the high-spin state. However, they do not modify significantly the ΔE(ST). The proton affinity of silicon trimer is determined as PA(Si3) = 830 ± 4 kJ/mol at 298 K. The metal cation affinities are also predicted to be LiCA(Si3) = 108 ± 8 kJ/mol, NaCA(Si3) = 79 ± 8 kJ/mol and KCA(Si3) = 44 ± 8 kJ/mol. The chemical bonding is probed using the electron localization function, and ring current analyses show that the singlet three-membered ring Si3 is, at most, nonaromatic. Attachment of the proton and Li(+) cation renders it anti-aromatic
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|a Journal Article
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|a CCSD(T)/CBS
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|a CCSDT
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|a CCSDTQ
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|a G4 method
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|a electron localization function
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|a metal cation affinities
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|a proton affinity
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|a ring current
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|a silicon trimer
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|a singlet-triplet gap
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|a Hang, Tran Dieu
|e verfasserin
|4 aut
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| 700 |
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|a Pham, Hung Tan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Nguyen, Huyen Thi
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Pham-Ho, My Phuong
|e verfasserin
|4 aut
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1 |
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|a Denis, Pablo A
|e verfasserin
|4 aut
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1 |
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|a Nguyen, Minh Tho
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 11 vom: 30. Apr., Seite 805-15
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:36
|g year:2015
|g number:11
|g day:30
|g month:04
|g pages:805-15
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|u http://dx.doi.org/10.1002/jcc.23856
|3 Volltext
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