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August 18, 2004The Journal of Chemical Physics149 citations

Linear response time-dependent density functional theory for van der Waals coefficients

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XCXi ChuADA. Dalgarno

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Abstract

A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C(6) coefficients of complex atom pairs. We present values of C(6) for dimers of main group atoms and the first row of transition metal atoms.

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Cite This Study

Chu et al. (2004) studied this question.

synapsesocial.com/papers/6a1f231dcf1cd4bd52914f7bhttps://doi.org/10.1063/1.1779576
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