An improved potential energy surface for the degenerate rearrangement of (HF)2

William C. Necoechea; Donald G. Truhlar

doi:10.1016/0009-2614(95)01198-6

An improved potential energy surface for the degenerate rearrangement of (HF)₂

William C. Necoechea
, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

We report a new potential energy surface for the (HF)₂ van der Waals molecule and quantum mechanical nine-dimensional eigenvalue calculations of vibrational energy levels on this surface. The new surface has been adjusted to give an accurate tunneling splitting but is otherwise based on the SQSBDE potential energy surface of Quack and Suhm. We obtain a ground-state dissociation energy of 1076.1 cm^-1 and a ground-state tunneling splitting of 0.65 cm^-1, in good agreement with the experimental values of 1062 cm^-1 and 0.659 cm^-1, respectively.

Original language	English (US)
Pages (from-to)	182-188
Number of pages	7
Journal	Chemical Physics Letters
Volume	248
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(95)01198-6
State	Published - Jan 12 1996

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation.

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10.1016/0009-2614(95)01198-6

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title = "An improved potential energy surface for the degenerate rearrangement of (HF)2",

abstract = "We report a new potential energy surface for the (HF)2 van der Waals molecule and quantum mechanical nine-dimensional eigenvalue calculations of vibrational energy levels on this surface. The new surface has been adjusted to give an accurate tunneling splitting but is otherwise based on the SQSBDE potential energy surface of Quack and Suhm. We obtain a ground-state dissociation energy of 1076.1 cm-1 and a ground-state tunneling splitting of 0.65 cm-1, in good agreement with the experimental values of 1062 cm-1 and 0.659 cm-1, respectively.",

author = "Necoechea, \{William C.\} and Truhlar, \{Donald G.\}",

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T1 - An improved potential energy surface for the degenerate rearrangement of (HF)2

AU - Necoechea, William C.

AU - Truhlar, Donald G.

N1 - Funding Information: This work was supported in part by the National Science Foundation.

PY - 1996/1/12

Y1 - 1996/1/12

N2 - We report a new potential energy surface for the (HF)2 van der Waals molecule and quantum mechanical nine-dimensional eigenvalue calculations of vibrational energy levels on this surface. The new surface has been adjusted to give an accurate tunneling splitting but is otherwise based on the SQSBDE potential energy surface of Quack and Suhm. We obtain a ground-state dissociation energy of 1076.1 cm-1 and a ground-state tunneling splitting of 0.65 cm-1, in good agreement with the experimental values of 1062 cm-1 and 0.659 cm-1, respectively.

AB - We report a new potential energy surface for the (HF)2 van der Waals molecule and quantum mechanical nine-dimensional eigenvalue calculations of vibrational energy levels on this surface. The new surface has been adjusted to give an accurate tunneling splitting but is otherwise based on the SQSBDE potential energy surface of Quack and Suhm. We obtain a ground-state dissociation energy of 1076.1 cm-1 and a ground-state tunneling splitting of 0.65 cm-1, in good agreement with the experimental values of 1062 cm-1 and 0.659 cm-1, respectively.

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