Ab initio modeling of (LiF)2 and (LiF)2(H2O)

David E. Woon

doi:10.1021/j100087a003

Ab initio modeling of (LiF)₂ and (LiF)₂(H₂O)

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Abstract

Second-order Møller-Plesset perturbation theory (MP2) and correlation consistent basis sets have been employed to investigate energetics and minimum-energy structures for (LiF)₂ and its complex with one water, (LiF)₂-(H₂O). The computed dimerization energy for 2LiF → (LiF)₂ of -61.8 kcal/mol [-59.9 kcal/mol with zero-point correction (ZPC)] compares very well with the experimental value of -59 kcal/mol. The cyclic C₁ minimum structure for (LiF)₂(H₂O) is very similar to that of LiF(H₂O). The binding energy for (LiF)₂(H₂O) of -16.7 kcal/mol (-14.6 kcal/mol with ZPC) is nearly 20% smaller than the value of -20.3 kcal/mol (-17.9 kcal/mol with ZPC) for LiF(H₂O). A transition state with C_2v symmetry is also discussed. A simple electrostatic argument indicates that this configuration will remain a transition state even with an extended substrate present.

Original language	English (US)
Pages (from-to)	8831-8833
Number of pages	3
Journal	Journal of physical chemistry
Volume	98
Issue number	36
DOIs	https://doi.org/10.1021/j100087a003
State	Published - 1994
Externally published	Yes

ASJC Scopus subject areas

Engineering(all)
Physical and Theoretical Chemistry

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10.1021/j100087a003

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title = "Ab initio modeling of (LiF)2 and (LiF)2(H2O)",

abstract = "Second-order M{\o}ller-Plesset perturbation theory (MP2) and correlation consistent basis sets have been employed to investigate energetics and minimum-energy structures for (LiF)2 and its complex with one water, (LiF)2-(H2O). The computed dimerization energy for 2LiF → (LiF)2 of -61.8 kcal/mol [-59.9 kcal/mol with zero-point correction (ZPC)] compares very well with the experimental value of -59 kcal/mol. The cyclic C1 minimum structure for (LiF)2(H2O) is very similar to that of LiF(H2O). The binding energy for (LiF)2(H2O) of -16.7 kcal/mol (-14.6 kcal/mol with ZPC) is nearly 20% smaller than the value of -20.3 kcal/mol (-17.9 kcal/mol with ZPC) for LiF(H2O). A transition state with C2v symmetry is also discussed. A simple electrostatic argument indicates that this configuration will remain a transition state even with an extended substrate present.",

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year = "1994",

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publisher = "American Chemical Society",

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T1 - Ab initio modeling of (LiF)2 and (LiF)2(H2O)

AU - Woon, David E.

PY - 1994

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N2 - Second-order Møller-Plesset perturbation theory (MP2) and correlation consistent basis sets have been employed to investigate energetics and minimum-energy structures for (LiF)2 and its complex with one water, (LiF)2-(H2O). The computed dimerization energy for 2LiF → (LiF)2 of -61.8 kcal/mol [-59.9 kcal/mol with zero-point correction (ZPC)] compares very well with the experimental value of -59 kcal/mol. The cyclic C1 minimum structure for (LiF)2(H2O) is very similar to that of LiF(H2O). The binding energy for (LiF)2(H2O) of -16.7 kcal/mol (-14.6 kcal/mol with ZPC) is nearly 20% smaller than the value of -20.3 kcal/mol (-17.9 kcal/mol with ZPC) for LiF(H2O). A transition state with C2v symmetry is also discussed. A simple electrostatic argument indicates that this configuration will remain a transition state even with an extended substrate present.

AB - Second-order Møller-Plesset perturbation theory (MP2) and correlation consistent basis sets have been employed to investigate energetics and minimum-energy structures for (LiF)2 and its complex with one water, (LiF)2-(H2O). The computed dimerization energy for 2LiF → (LiF)2 of -61.8 kcal/mol [-59.9 kcal/mol with zero-point correction (ZPC)] compares very well with the experimental value of -59 kcal/mol. The cyclic C1 minimum structure for (LiF)2(H2O) is very similar to that of LiF(H2O). The binding energy for (LiF)2(H2O) of -16.7 kcal/mol (-14.6 kcal/mol with ZPC) is nearly 20% smaller than the value of -20.3 kcal/mol (-17.9 kcal/mol with ZPC) for LiF(H2O). A transition state with C2v symmetry is also discussed. A simple electrostatic argument indicates that this configuration will remain a transition state even with an extended substrate present.

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