期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 121, 期 5-6, 页码 307-312出版社
SPRINGER
DOI: 10.1007/s00214-008-0479-7
关键词
TDDFT calculations; Tryptophan-phenylalanine; Peptides; Bichromophores; Charge transfer excitations
The ability of applied time-dependent density functional theory to predict the near-ultraviolet absorption spectrum of bichomophoric peptides in the gas phase has been tested by calculating the vertical excitation energies of the Tryptophan-Phenylalanine (Trp-Phe) dipeptide. We show that the contamination of the low-frequency part of the spectrum by spurious charge-transfer excitations depends both on the conformation of the peptide chain and the exchange-correlation approximation. For the most stable structure investigated, a hybrid density functional appears to eliminate a large proportion of the spurious states.
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