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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Manohar, Prashant Uday | - |
| dc.date.accessioned | 2021-11-11T10:56:17Z | - |
| dc.date.available | 2021-11-11T10:56:17Z | - |
| dc.date.issued | 2014-03-21 | - |
| dc.identifier.uri | https://aip.scitation.org/doi/full/10.1063/1.4868485 | - |
| dc.identifier.uri | http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3321 | - |
| dc.description.abstract | We present a benchmark theoretical investigation on the electronic structure and singlet-triplet(S-T) gap of 1- and 2-naphthyl cations using the CCSD(T) method. Our calculations reveal that the ground states of both the naphthyl cations are singlet, contrary to the results obtained by DFT/B3LYP calculations reported in previous theoretical studies. However, the triplet states obtained in the two structural isomers of naphthyl cation are completely different. The triplet state in 1-naphthyl cation is (π,σ) type, whereas in 2-naphthyl cation it is (σ,σ′) type. The S-T gaps in naphthyl cations and the relative stability ordering of the singlet and the triplet states are highly sensitive to the basis-set quality as well as level of correlation, and demand for inclusion of perturbative triples in the coupled-cluster ansatz. | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | AIP | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Singlet or triplet? | en_US |
| dc.title | Ground state of naphthyl cation: Singlet or triplet? | en_US |
| dc.type | Article | en_US |
| Appears in Collections: | Department of Chemistry | |
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