CCSDT(Q)/CBS thermochemistry for the D5h → D10h isomerization in the C10 carbon cluster: Getting the right answer for the right reason

Amir Karton, Venkatesan S. Thimmakondu

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The D5h → D10h isomerization in the C10 carbon cluster is investigated at the relativistic, all-electron CCSDT(Q)/CBS level. Previous high-level studies examined this isomerization at the valence CCSD(T)/CBS level. We show that capturing this isomerization energy requires accurate treatment of the CCSD(T)/CBS, post-CCSD(T), core-valence, scalar relativistic, diagonal Born–Oppenheimer, and zero-point vibrational energy components. Combining these components shows that the two structures are practically isoenergetic at 0 K (i.e., the D5h structure is more stable by merely +0.100 kcal mol−1). We also show that computationally economical composite protocols erroneously predict that the D10h structure is energetically more stable at 0 K.

Original languageEnglish
Pages (from-to)19-23
Number of pages5
JournalChemical Physics Letters
Volume706
DOIs
Publication statusPublished - 16 Aug 2018

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Carbon clusters
Thermochemistry
thermochemistry
Isomerization
isomerization
carbon
valence
scalars
composite materials
energy
Electrons
Composite materials
electrons

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abstract = "The D5h → D10h isomerization in the C10 carbon cluster is investigated at the relativistic, all-electron CCSDT(Q)/CBS level. Previous high-level studies examined this isomerization at the valence CCSD(T)/CBS level. We show that capturing this isomerization energy requires accurate treatment of the CCSD(T)/CBS, post-CCSD(T), core-valence, scalar relativistic, diagonal Born–Oppenheimer, and zero-point vibrational energy components. Combining these components shows that the two structures are practically isoenergetic at 0 K (i.e., the D5h structure is more stable by merely +0.100 kcal mol−1). We also show that computationally economical composite protocols erroneously predict that the D10h structure is energetically more stable at 0 K.",
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CCSDT(Q)/CBS thermochemistry for the D5h → D10h isomerization in the C10 carbon cluster : Getting the right answer for the right reason. / Karton, Amir; Thimmakondu, Venkatesan S.

In: Chemical Physics Letters, Vol. 706, 16.08.2018, p. 19-23.

Research output: Contribution to journalArticle

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T1 - CCSDT(Q)/CBS thermochemistry for the D5h → D10h isomerization in the C10 carbon cluster

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