Search results for: Leif A. Eriksson
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The interactions between alkali metals and C 2 H 2 . Density functional theory as an analytic tool
Chemical Physics Letters > 1995 > 235 > 5-6 > 422-429
The interactions between an alkali metal atom (Li, Na, K) and acetylene/vinylidene are investigated by means of gradient corrected ( PWP ) density functional theory. Particular emphasis is made on the determination of equilibrium geometries, energetics and atomic hyperfine structures of the M-HCCH van der Waals addition complexes, and the M-HCCH and M-CCH 2 charge-transfer complexes. The...
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