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Electron Correlation and Basis Set Effects on Strong Hydrogen Bond Behavior: a Case Study of the Hydrogen Difluoride Anion by Shun-ichi Kawahara; Tadafumi Uchimaru; Kazunari Taira is a Physics and Astronomy article available to read on EtoBox.

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A strong hydrogen bond between hydrogen ̄uoride and ̄uoride anions forms an anionic chemical species, i.e. a hydrogen di ̄uoride anion. This paper describes the result of ab initio investigations on hydrogen bond behavior of the hydrogen di ̄uoride anion, whose geometry and energy were evaluated at various computational levels of theory, from Hartree±Fock to QCISD(T) calculations using basis sets from cc-pVDZ to aug-cc-pV5Z. The MP4(SDQ) or QCISD level of calculations using aug-cc-pVTZ or a larger basis set suggested an almost constant value (2.27 A) for the atom distance between two ̄uorine atoms. The larger basis set was utilized, the more negative (the larger) hydrogen bond energy was suggested. But when aug-cc-pVTZ or a larger basis set was utilized, the ̄uctuation of the calculated values for hydrogen bond energy was less than 1 kcal/mol. Accurate estimation of the hydrogen bond energy requires MP4(SDQ) geometry optimization and subsequent QCISD(T) energy estimation. But the dierence in the geometry and energy between the MP2 and QCISD results was small and, thus, the MP2 results are considered reliable despite the low computational costs. The change in the potential energ

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Author

Shun-ichi Kawahara; Tadafumi Uchimaru; Kazunari Taira

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2001

Language

EN

Field

Physics and Astronomy (Physical Sciences)