Role of d functions in ab initio calculation of the equilibrium structure of H2S–HF

Authors

Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Chemical Physics

Publication Date

1983

Volume

78

First Page

599

Last Page

600

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.

Publisher's PDF can be accessed through the remote link.

Recommended Citation

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