화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.24, 10939-10943, 2003
The evolution of the monoelectron dihydrogen bond H center dot center dot center dot e center dot center dot center dot H in the symmetric and asymmetric cluster anions (FH)(n){e}(HF)(m)
Using the aug-cc-pVDZ basis set supplemented with diffuse bond functions (BF), the evolution of the monoelectron dihydrogen bond H...e...H in the symmetric (n=m=2-5) and asymmetric (n,m:3,1;3,2;4,2;4,3) cluster anions (FH)(n){e}(HF)(m) have been studied. When n=m=3, 4, 5, and n, m: 3, 2 the H...e...H bond evolves into the FH-e-HF monoelectron bimolecular bond. While in some asymmetric cluster anions (n,m:4,2;4,3) the FH-e-HF bond changes to H-e-HF bond, and some bond rearrangements occur in the larger subunit (HF)(4) at the same time. This evolution shows a size effect of the subunits on the structure and the bond for the molecular cluster anions. (C) 2003 American Institute of Physics.