期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 1, 页码 192-199出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800279g
关键词
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Calculations on a large set of free radicals containing atoms of the second and third row show that the computational model defined by the new N07D basis set and hybrid density functionals (B3LYP and PBEO) provides remarkably accurate g-tensor values at reasonable computational costs. Since in previous works it has been shown that the same computational model delivers reliable results also for structural parameters and hyperfine couplings, the route seems paved toward full a priori computation of EPR spectra of large free radicals both in vacuo and in condensed phases.
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