Theoretical study of CnCl, CnCl+, CnCl− (n=1–7) clusters
作者： Antonio Largo , Alvaro Cimas , Pilar Redondo , Carmen Barrientos
DOI: 10.1002/QUA.1314
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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, vibrational frequencies have made at the B3LYP/6-311G(d) level. According to our calculations lowest-lying geometry all these species (with only exception neutral C3Cl) is predicted be either a linear or quasi-linear structure with chlorine located end carbon chain. CnCl doublet ground states, whereas anionic clusters, CCl−, singlet states. For CnCl+ species, n-even triplet states n-odd ones An even–odd parity effect (n-even more stable than ones) found both in case cations alternation stability reversed. The ionization potential (IP) electron affinity (EA) also exhibit regular variations size cluster, having higher IP EA ones. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 127–135,
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