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Theoretical investigation of the AlCu ground state

✍ Scribed by Michael Bär; Reinhart Ahlrichs


Book ID
107735120
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
333 KB
Volume
178
Category
Article
ISSN
0009-2614

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A theoretical investigation of the groun
✍ D.T. Clark; A. Harrision 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 398 KB

Non-empirical LCAO MO SCF computations have been carried out on the ground and core-hole states of various structures for the 2-butyl cation. The enhancement of weak interactions on going to the core-hole state manifold potentially provides a straightforward means of distinguishing between isomeric