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An ab initio and DFT study of (N2)2 dimers

Published inChemical physics letters, vol. 306, no. 1-2, p. 71-77
Publication date1999

The structure of van der Waals dimers (N2)2 is studied using ab initio and density functional calculations. The potential energy surfaces corrected a priori for basis set superposition errors are necessary for determining both the geometries and the vibrational frequencies. With both ab initio MP2, MP4 and DFT PW91–PW91 levels of theory, the T-shaped and canted conformations appear to be the most stable, within 1–5 cm−1 of each other. The DFT PW91–PW91 dissociation energy is 67 cm−1 and an upper limit to the barrier to internal motion is 30 cm−1, both in excellent agreement with the values deduced from IR measurements.

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COURONNE, Olivier, ELLINGER, Yves. An ab initio and DFT study of (N2)2 dimers. In: Chemical physics letters, 1999, vol. 306, n° 1-2, p. 71–77. doi: 10.1016/S0009-2614(99)00431-5
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ISSN of the journal0009-2614

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