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Ab initio study of cyclobutadiene and its aza-substituted derivatives. Ground state properties and vibrational frequencies

✍ Scribed by Julio C. Facelli


Book ID
113257429
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
798 KB
Volume
236
Category
Article
ISSN
0166-1280

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Ab initio study of the ground and excite
✍ Elisheva Goldstein; Suqian Jin; M. Robyn Carrillo; Robert J. Cave πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 865 KB

The potential energy surface of HCP converting to HPC in its ground electronic state has been investigated with ab initiv methods at levels up to MP2/6-311G\*\*//MP4/6-3llG\*\* as well as TZV+ +\*\* CASSCF. All geometries are fully optimized and compare favorably to previous theoretical and experime