The effect of inner-shell polarization on diagonal stretching force constants

✍ Scribed by Harrell Sellers

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 393 KB
• Volume: 115
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85157-5

✦ Synopsis

The effect of inner-shell polarization on diagonal stretching force constants of OH-, HF, Lii, HCN, C,H,. and C,H, were determined at the 4-21G IeveI via floating-orbital calculations. Inner-shell polarization effects in HF were also determined at the 6-311G.r level. We found that account of inner-shell polarization by the floating-orbital method lowers the diagonaI stretching force constant as much as 3%. depending on the molecule. at the 4-21G level. The effect persists in larger basis set caIcu1ation-s previously thought to be very near the Hartree-Foek l&t. We demonstrate that the inner-sheli basis set errors in ihe stretching force constant of HF at the 6-311G ** level acc4xmt for at least 1% of the force constant in the overestimation of the force constant.