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Ab initio/density functional study of vibrational frequencies of acridine in the ground and excited states

✍ Scribed by T Kamisuki; C Hirose

Book ID
114141411
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
169 KB
Volume
542
Category
Article
ISSN
0166-1280

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Ab initio molecular orbital and density
Ab initio molecular orbital and density functional study of the C6H6β‹…I2 complex in the ground and excited electronic states
✍ A. M. Mebel; H. L. Lin; S. H. Lin πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 236 KB πŸ‘ 2 views

The structure and energetics of the C H и I complex have been studied 6 6 2 1 1.55 eV difference between the vertical and adiabatic excitation energies of 4 AЈ and the dramatic geometry change in the CT state.