Volume 113, Issue 24, 22 December 2000
Index of content:
113(2000); http://dx.doi.org/10.1063/1.1332994View Description Hide Description
The scalar nuclear spin–spin coupling constant was calculated for the helium dimer using full configuration interaction (FCI) and EOM-CCSD methods. The Fermi-contact was found to have nonnegligible value of 1.3 Hz at while the other contributions are zero. This suggests that the nuclear spin–spin coupling constants transmitted through van der Waals interactions are a much more common phenomenon than previously thought. All contributions exhibit sharp exponential decay with the internuclear distance.
113(2000); http://dx.doi.org/10.1063/1.1333703View Description Hide Description
Despite its ubiquity in nature, as an isolated dianion has never been detected because of its electronic instability as a result of the two negative charges. This study shows how the first few waters solvate and stabilize an isolated molecule-by-molecule, using photodetachmentspectroscopy and theoretical calculations. We find that the minimum number of water required to stabilize a free is three. The first four waters bind tightly to each forming two H-bonds with without inter-water H-bonding. The charges of the dianion are stabilized sufficiently that additional waters form only single H-bonds with and that inter-water H-bonding is observed starting at