title: HF(H2O)n clusters with an excess electron: ab initio study.
abstract: The structures of electron-bound and neutral clusters of HF(H2O)n (n=1-3) were optimized at the level of second-order Moller-Plesset perturbation theory (MP2). Then, the energies were studied using the coupled cluster singles, doubles, and perturbative triples correction [CCSD(T)] method. The vertical detachment energies of the electron-bound clusters for n=1-3 are 60, 180, and approximately 300 meV, respectively. In the case of the n=3, two structures are competing energetically. The electron-bound clusters for n=1 and 2 are 1.5 and 1.8 kcal/mol more stable than the neutral, while that for n=3 is 0.6-0.9 kcal/mol less stable. The excess electron is stabilized in the surface-bound state of the dipole oriented structures of the hydrated acid clusters. Vibrational spectra of the electron-bound clusters are discussed.
authors.affiliation: Department of Chemistry, Pai Chai University, 439-6, Domadong, Seoku, Daejeon 302-735, Korea.
authors.forename: Srinivas
authors.initials: S
authors.lastname: Odde
authors.forename: Byung Jin
authors.initials: BJ
authors.lastname: Mhin
authors.forename: Han Myoung
authors.initials: HM
authors.lastname: Lee
authors.forename: Kwang S
authors.initials: KS
authors.lastname: Kim