Theoretical study of CnCl, CnCl+, CnCl- (n=1-7) clusters

摘要

A theoretical study of CnCl, CnCl+, and CnCl- (n = 1-7) clusters has been carried out. Predictions for their electronic structures, dipole moments, and vibrational frequencies have been made at the B3LYP/6-311G(d) level. According to our calculations the lowest-lying geometry of all these sc species (with the only exception of neutral C3Cl) is predicted to be either a linear or quasi-linear structure with chlorine located at the end of the carbon chain. CnCl clusters all have doubler ground states, whereas the anionic clusters, with the only Exception of CCl-, all have singlet ground states. For CnCl species, n-even clusters have triplet ground states whereas n-odd ones have singlet ground states. An even-odd parity effect (n-even clusters more stable than ii-odd ones) is found for both the neutral and anionic species, whereas in the case of the cations the alternation in stability is reversed. The ionization potential (IP) and electron affinity (EA) also exhibit regular variations with the size of the cluster, with II-even clusters having both higher IP and EA than n-odd ones. (C) 2001 John Wiley & Sons, Inc. [References: 29]