Calculating vertical detachment energy or electron affinities for a "Dipole Bound Anion" is not as straightforward as the "Valance Bound Anion". I was wondering if anyone had experience with "Dipole Bound Anion". It is usually in the order of few Milli-electron volts.
Thanks!
I think you may call Paul Burrow directly: THE JOURNAL OF CHEMICAL PHYSICS 124, 124310 2006. Unfortunately Gordon Gallup has died two years ago, but Paul still working.
If the electronic stability of a dipole-bound anion is small (and this is usually the case), one must be very careful while performing the calculations. There are two main issues: the choice of basis set and the choice of method. The latter is simple as the CCSD(T) method usually performs very well in those cases (correlation contribution dominates the excess electron binding energy). The choice of basis set is more difficult. I suggest reading our paper "How to Choose a One-Electron Basis Set to Reliably Describe a Dipole-Bound Anion" by P. Skurski, M. Gutowski, J. Simons, published in Int. J. Quantum Chem. 80, 1024-1038 (2000).
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