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The Jahn—Teller potential energy surface of H+4

✍ Scribed by Pavel Jungwirth; Petr Čársky; Thomas Bally

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
545 KB
Volume
195
Category
Article
ISSN
0009-2614

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✦ Synopsis

CI-SD/ [ 3s2p] and MCSCF/ [ 3s2p] calculations were performed in order to obtain detailed information on the potential energy surface of Hz. Jahn-Teller distortions from the square geometry of H: are studied and it is shown that the optimal distorted geometries are slightly different from those obtained by following the Jahn-Teller active modes. The results are compared with previous studies and the reliability of the single reference CI-SD approach to this problem is discussed.

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