Abstract
Ab initio electronic structure calculations with a large basis set and electron correlation were carried out for hydrogen-bonded complexes formed between OCS and HF. The potential energy surface exhibits two minima for the linear structures SCO·HF and OCS·FH. The interconversion of SCO·HF and OCS·FH follows a path that takes the complex through a structure in which the fluorine end of HF points to the C atom of OCS. The primary objective of this work was to calculate the changes that are induced by hydrogen bonding in the dipole moments and the electric field gradients at the 33S nucleus. The results are compared with the corresponding experimental microwave data.
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