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Potential Energy Surfaces for the Na(3p)N2, Na(3p)HCN and Na(3p)C2H2 Complexes: Ab Initio Calculations and Model Considerations

✍ Scribed by Martin Jungen

Publisher: John Wiley and Sons
Year: 2001
Tongue: German
Weight: 130 KB
Volume: 84
Category: Article
ISSN: 0018-019X
DOI: 10.1002/1522-2675(20010613)84:6<1459::aid-hlca1459>3.0.co;2-j

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✦ Synopsis

Dedicated to Prof. Edgar Heilbronner on the occasion of his 80th birthday

Motto: Hier kocht der Chef, kommen Sie dennoch! Highly correlated ab initio calculations for the potential-energy surfaces of the systems NaÀN 2 , NaÀHCN, and NaÀC 2 H 2 have been performed, where the Na atom is in the 3s ground state or in the 3p excited state, and the molecules are kept fixed in their equilibrium configurations. The purpose of these calculations was to enable computer simulation of optical-scattering experiments. In this paper, model considerations are presented that allow easy qualitative understanding of the shapes of the calculated surfaces.

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