Abstract
Ab initio calculations on the formate water complex in different intermolecular orientations are reported. The intermolecular distance was optimized at frozen subunit geometries. The most stable arrangement is a cyclic heterodimer with two bent hydrogen bonds (RCO = 3.23 A, ΔE = -19.3 kcal/mole.
Original language | English |
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Pages (from-to) | 151-154 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 63 |
Issue number | 1 |
DOIs | |
State | Published - May 1 1979 |