期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 17, 页码 2779-2782出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b03761
关键词
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资金
- Russian Science Foundation [14-43-00052]
- Russian Science Foundation [14-43-00052] Funding Source: Russian Science Foundation
Possible structures of the naphthalene dimer corresponding to local energy minima in the ground and excited (excimer) electronic states are comprehensively investigated using DFT-D and TDDFT-D methods with a special accent on the excimer structures. The corresponding binding and electronic transition energies are calculated, and the nature of the electronic states in different structures is analyzed. Several parallel (stacked) and T-shaped structures were found in both the ground and excited (excimer) states in a rather narrow energy range. The T-shaped structure with the lowest energy in the excited state exhibits a marked charge transfer from the upright molecule to the base one.
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