Quantum-chemical study of interaction between a hydride ion and a water molecule

Abstract

Results are presented from a quantum-chemical study of the interaction between a water molecule and the simple two-electron anion H . The calculations are performed in the Gaussian 4-31G** basis, which includes polarizing functions on the O and H atoms by means of the GAUSSIAN-76 program. Only planar structures are considered. Potential curves have been calculated for three directions of H attack on the H2O molecule: at a hydrogen atom along the O-H* bond line I, angle theta = 180, at the oxygen atom along the twofold axis of the H2O molecule II, and at the oxygen atom at 70 to that axis III. Further, structure I is used with the H ...H* distance optimized for theta = 180 (1.623 A) in varying the (H H*O) angle theta. In all calculations, the geometrical parameters of the water molecule were taken as unchanged (R(O-H) = 0.96 A, angle HOH* = 105). The energies of the H and H2O subsystems calculated in the same basis are -0.422442 and -75.951788 au correspondingly.