Long-range interactions between like homonuclear alkali metal diatoms
Long-range electrostatic and van der Waals coefficients up to terms of order R(-8) have been evaluated by the sum over states method using ab initio and time-dependent density functional theory. We employ several widely used density functionals and systematically investigate the convergence of the c...
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| Published in | The Journal of chemical physics Vol. 135; no. 24; p. 244307 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
28.12.2011
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| Online Access | Get more information |
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| Summary: | Long-range electrostatic and van der Waals coefficients up to terms of order R(-8) have been evaluated by the sum over states method using ab initio and time-dependent density functional theory. We employ several widely used density functionals and systematically investigate the convergence of the calculated results with basis set size. Static electric moments and polarizabilities up to octopole order are also calculated. We present values for Li(2) through K(2) which are in good agreement with existing values, in addition to new results for Rb(2) and Cs(2). Interaction potential curves calculated from these results are shown to agree well with high level ab initio theory. Preliminary results are reported that demonstrate the applicability of the method to larger alkali clusters. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3671371 |