The effect of inner-shell polarization on diagonal stretching force constants. Part III. ACCD results for hydrogen fluoride, hydroxide ion, ammonia, nitrogen, fluorine and formaldehyde.
by Sellers, Harrell
Results of quadratic stretching force-const. detns. at the triple ? (TZ) + (P) approx. double substitution coupled cluster method (ACCD) and TZ + double P (2P) ACCD levels, in which the 2nd set of polarization functions were optimized to account for inner-shell (ISP), are presented. Agreement with expt. was found in the cases of HF and NH3 when ISP was taken into account. Although in other test cases errors in the force consts. arise from other sources, improvement in the force const. is obsd. on inclusion of ISP functions in the basis.
- Journal
- Journal of Molecular Structure-Theochem
- Volume
- 32
- Issue
- 3-4
- Year
- 1986
- Start Page
- 207-212
- URL
- https://dx.doi.org/10.1016/0166-1280(86)87037-3
- ISBN/ISSN
- 0166-1280
- DOI
- 10.1016/0166-1280(86)87037-3