Journal of Chemical Physics
Full geometry optimizations are performed to determine the equilibrium geometry of the hydrogen‐bonded complex H2S–HF. The angle between the plane of the H2S moiety and the H‐bond axis calculated with the 4–31 G basis set is 106° as compared to the experimental value of 91±5°. This quantity is reduced significantly when d orbitals are added to the basis set, yielding an angle within experimental error of 91°. (AIP)
Role of d functions in ab initio calculation of the equilibrium structure of H[sub 2]S--HF Steve Scheiner, J. Chem. Phys. 78, 599 (1983), DOI:10.1063/1.444491
Originally published by American Institute of Physics in the Journal of Chemical Physics.
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