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Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals I. Outline of the method. Results for the ground state of H2

✍ Scribed by Klaus Helfrich

Publisher: Springer
Year: 1973
Tongue: English
Weight: 386 KB
Volume: 30
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf01209764

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📜 SIMILAR VOLUMES

Natural spin orbital analysis of diatomi

Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals

✍ Klaus Helfrich 📂 Article 📅 1979 🏛 Springer 🌐 English ⚖ 285 KB

Ab initio molecular orbital and density

Ab initio molecular orbital and density functional study of the C6H6⋅I2 complex in the ground and excited electronic states

✍ A. M. Mebel; H. L. Lin; S. H. Lin 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB 👁 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.