Multireference Configuration Interaction Methods – An Application to the Valence Isomerism in Cyclobutadieno-p-benzoquinone and its Diprotonated Form
Multireference averaged quadratic coupled cluster (MR-AQCC) calculations for cyclobutadieno-p-benzoquinone indicate that valence bond isomers <b>1a</b> and <b>1b</b> can exist as distinct species. The energy barrier height for their interconversion are 4.6 and 4.5 kcal mol<...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Croatian Chemical Society
2015-12-01
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| Series: | Croatica Chemica Acta |
| Online Access: | http://hrcak.srce.hr/file/222471 |