The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimer

Donald G. Truhlar; Todd C. Thompson; C. Alden Mead

doi:10.1016/0009-2614(86)80283-4

The potential energy surface of the jahn-teller-distorted ²E' ground state of copper trimer

Donald G. Truhlar, Todd C. Thompson, C. Alden Mead

Chemistry (Twin Cities)

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

45 Scopus citations

Abstract

It is shown that the configuration interaction calculations of Walch and Laskowski for the ground ²E' state of Cu₃ are consistent with truncating the potential energy at second order in the distance from the D_3h conical intersection, which leads to a diabatic representation (the "quadratic coupling model") containing three parameters. Fitting these parameters to three of the vibronic spacings of Rohlfing and Valentini leads to a reasonable explanation of their spectrum. The resulting potential energy surfaces show a Jahn-Teller stabilization energy of 221 cm^-1 and a pseudorotation barrier of 95 cm^-1.

Original language	English (US)
Pages (from-to)	287-291
Number of pages	5
Journal	Chemical Physics Letters
Volume	127
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(86)80283-4
State	Published - Jun 20 1986

Bibliographical note

Funding Information:
ing his experimentald ata prior to publication and for much helpful discussion.A dditional helpful discussion with C.W. Bauschlicher,J .L. Gole, E.R. Grant, S.R. Langhoff, B.C. Laskowski, M.D. Morse, M. Moskovitz, and S.P. Walch is also acknowledgedg ratefully. This work was supportedi n part by the National Science Foundation under grant Nos. CHE83-17944 and CHE83-11450.

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title = "The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimer",

abstract = "It is shown that the configuration interaction calculations of Walch and Laskowski for the ground 2E' state of Cu3 are consistent with truncating the potential energy at second order in the distance from the D3h conical intersection, which leads to a diabatic representation (the {"}quadratic coupling model{"}) containing three parameters. Fitting these parameters to three of the vibronic spacings of Rohlfing and Valentini leads to a reasonable explanation of their spectrum. The resulting potential energy surfaces show a Jahn-Teller stabilization energy of 221 cm-1 and a pseudorotation barrier of 95 cm-1.",

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note = "Funding Information: ing his experimentald ata prior to publication and for much helpful discussion.A dditional helpful discussion with C.W. Bauschlicher,J .L. Gole, E.R. Grant, S.R. Langhoff, B.C. Laskowski, M.D. Morse, M. Moskovitz, and S.P. Walch is also acknowledgedg ratefully. This work was supportedi n part by the National Science Foundation under grant Nos. CHE83-17944 and CHE83-11450.",

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AU - Truhlar, Donald G.

AU - Thompson, Todd C.

AU - Mead, C. Alden

N1 - Funding Information: ing his experimentald ata prior to publication and for much helpful discussion.A dditional helpful discussion with C.W. Bauschlicher,J .L. Gole, E.R. Grant, S.R. Langhoff, B.C. Laskowski, M.D. Morse, M. Moskovitz, and S.P. Walch is also acknowledgedg ratefully. This work was supportedi n part by the National Science Foundation under grant Nos. CHE83-17944 and CHE83-11450.

PY - 1986/6/20

Y1 - 1986/6/20

N2 - It is shown that the configuration interaction calculations of Walch and Laskowski for the ground 2E' state of Cu3 are consistent with truncating the potential energy at second order in the distance from the D3h conical intersection, which leads to a diabatic representation (the "quadratic coupling model") containing three parameters. Fitting these parameters to three of the vibronic spacings of Rohlfing and Valentini leads to a reasonable explanation of their spectrum. The resulting potential energy surfaces show a Jahn-Teller stabilization energy of 221 cm-1 and a pseudorotation barrier of 95 cm-1.

AB - It is shown that the configuration interaction calculations of Walch and Laskowski for the ground 2E' state of Cu3 are consistent with truncating the potential energy at second order in the distance from the D3h conical intersection, which leads to a diabatic representation (the "quadratic coupling model") containing three parameters. Fitting these parameters to three of the vibronic spacings of Rohlfing and Valentini leads to a reasonable explanation of their spectrum. The resulting potential energy surfaces show a Jahn-Teller stabilization energy of 221 cm-1 and a pseudorotation barrier of 95 cm-1.

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