화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.10, 4803-4809, 2002
A theoretical study of protonated argon clusters: ArnH+ (n=1-7)
Molecular geometries and vibrational frequencies of argon shellvated proton clusters obtained at the MP2(full) level of theory using 6-311++G(3df,3pd) basis set are reported. Successive dissociation energies (D-e) and D-0) are calculated at the CCSD(T,full)/6-311++G(3df,3pd)//MP2 (full)/6-311++G(3df,3pd) level. A new minimum structure for Ar2H+ with bent geometry has been revealed in addition to the known global minimum of the linear isomer. The geometries of the ArnH+ clusters (n>3) provided by the present study are different from those reported in literature. The nature of bonding of Ar-H interactions are discussed based on natural population analysis and physical components of the interaction energy decomposition. The consecutive coordination of argon atoms to Ar-H-Ar+ leads to the weakly increasing consecutive dissociation energies. An analysis of interaction energy component clearly illustrates this anomalous behavior. We notice that a new pattern of argon interaction around proton has emerged on going from Ar3H+(C-2v) to Ar7H+(D-5h) complexes.