期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 23, 页码 5955-5964出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp110374b
关键词
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The interaction of a water monomer with a series of linear acenes (benzene, anthracene, pentacene, heptacene, and nonacene) is investigated using a wide range of electronic structure methods, including several dispersion-corrected density functional theory (DFT) methods, several variants of the random phase approximation (RPA), DFT-based symmetry-adapted perturbation theory with density fitting (DF-DFT-SAPT), MP2, and coupled-cluster methods. The DF-DFT-SAPT calculations are used to monitor the evolution of the electrostatics, exchange-repulsion, induction, and dispersion contributions to the interaction energies with increasing acene size and also provide the benchmark data against which the other methods are assessed.
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