ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The bifurcated structure of the water dimer has been the subject of considerable uncertainty with respect to its vibrational characterization. We have considered this question at the self-consistent-field (SCF) level of theory using finite basis sets that allow a close approach to the Hartree–Fock limit. As one approaches the Hartree–Fock limit, the bifurcated structure is predicted to be a true transition state, with one imaginary vibrational frequency, ω12(B2)∼200i cm−1.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.461030