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Theoretical study of C n Cl, C n Cl + , C n Cl − ( n =1–7) clusters
Author(s) -
Largo Antonio,
Cimas Alvaro,
Redondo Pilar,
Barrientos Carmen
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1314
Subject(s) - chemistry , singlet state , atomic physics , ground state , cluster (spacecraft) , electron affinity (data page) , ionization energy , dipole , crystallography , ion , coupled cluster , ionization , excited state , physics , molecule , organic chemistry , computer science , programming language
A theoretical study of C n Cl, C n Cl + , and C n Cl − ( 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 species (with the only exception of neutral C 3 Cl) is predicted to be either a linear or quasi‐linear structure with chlorine located at the end of the carbon chain. C n Cl clusters all have doublet ground states, whereas the anionic clusters, with the only exception of CCl − , all have singlet ground states. For C n Cl + 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 n ‐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 n ‐even clusters having both higher IP and EA than n ‐odd ones. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 127–135, 2001