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Article
Role of d functions in ab initio calculation of the equilibrium structure of H2S–HF
Journal of Chemical Physics
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
1-1-1983
DOI
10.1063/1.444491
Disciplines
Abstract

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)

Comments

Originally published by American Institute of Physics in the  Journal of Chemical Physics.

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Citation Information
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