Linear response time-dependent density functional theory for van der Waals coefficients.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 121 9 شماره
صفحات -
تاریخ انتشار 2004