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Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexaneстатья
Статья опубликована в высокорейтинговом журнале
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 6 декабря 2018 г.
- Автор: Balabin R.M.
- Журнал: Journal of Chemical Physics
- Том: 129
- Номер: 16
- Год издания: 2008
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 164101
- DOI: 10.1063/1.2997349
- Аннотация: In this paper, an extra error source for high-quality ab initio calculation of conformation equilibrium in normal alkanes - intramolecular basis set superposition error (BSSE) - is discussed. Normal butane (n-butane) and normal hexane (n-hexane) are used as representative examples. Single-point energy difference and BSSE values of trans and gauche conformations for n-butane (and trans-trans-trans and gauche-gauche-gauche conformations for n-hexane) were calculated using popular electron correlation methods: The second-order Moller-Plesset (MP2), the fourth-order Moller-Plesset (MP4), and coupled cluster with single and double substitutions with noniterative triple excitation [CCSD(T)] levels of theory. Extrapolation to the complete basis set is applied. The difference between BSSE-corrected and uncorrected relative energy values ranges from ∼100 cal/mol (in case of n-butane) to more than 1000 cal/mol (in case of n-hexane). The influence of basis set type (Pople or Dunning) and size [up to 6-311G (3df,3pd) and aug-cc-pVQZ] is discussed. © 2008 American Institute of Physics.
- Добавил в систему: Балабин Роман Михайлович