期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 8, 页码 4305-4311出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00480
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资金
- Department of Energy (DOE) -Basic Energy Sciences through the Chemical Sciences Geosciences and Biosciences Division [DE-SC0016501]
- National Science Foundation (NSF) [CHE-1362504]
A screened-range separated hybrid (SRSH) functional in combination with a polarized continuum model (PCM) was recently implemented within a consistent dielectric polarization treatment. The SRSH-PCM demonstrated excellent agreement of the calculated fundamental orbital gaps with measured energies in the condensed phase. Here we develop a linear response time-dependent DFT (TDDFT) approach to obtain solvated charge transfer state energies. We show that the calculated excited state energies of solvated electron-donor-acceptor complexes are in excellent agreement with measured benchmark values. Specifically we consider donor-acceptor complexes of functionalized anthracenes with tetracyanoethylene in methylene chloride. Our proposed SRSH-PCM calculated energies earn a mean absolute deviation (MAD) from the benchmark values as low as 0.04 eV with optimal tuning in PCM, whereas values based on simpler RSH-PCM, without proper treatment of dielectric screening, are associated with a 0.27 eV MAD.
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