Electronic spectra of linear isoelectronic clusters C2n+1S and C2n+1Cl+ (n = 0-4): an ab initio study.

Abstract

Structures and stabilities of linear carbon chains C2n+1S and C2n+1Cl+ (n=0-4) in their ground states have been investigated by the CCSD and B3LYP approaches. The CASSCF calculations have been used to determine geometries of selected excited states of both isoelectronic series. Linear C2n+1S cluster has a cumulenic carbon framework, whereas its… (More)

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@article{Zhang2006ElectronicSO, title={Electronic spectra of linear isoelectronic clusters C2n+1S and C2n+1Cl+ (n = 0-4): an ab initio study.}, author={Jinglai Zhang and Wenpeng Wu and Lianbin Wang and Xing Chen and Zexing Cao}, journal={The journal of physical chemistry. A}, year={2006}, volume={110 34}, pages={10324-9} }