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.
|Original language||English (US)|
|Number of pages||5|
|Journal||Chemical Physics Letters|
|State||Published - Jun 20 1986|
Bibliographical noteFunding 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.