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

✍ Scribed by Donald G. Truhlar; Todd C. Thompson; C.Alden Mead

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 462 KB
Volume: 127
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80283-4

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✦ Synopsis

It is shown that the configuration interaction calculations of Walch and Laskowski for the ground 2E' state of Cus are consistent with truncating the potential energy at second order in the distance from the D,, 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-' and a pseudorotation barrier of 95 cm-'.

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