Nobumitsu Honjou, Jacob Pacansky, et al.
Journal of Molecular Structure: THEOCHEM
Paper
Ab initio SCF computation of force constants for CO2
Abstract
Force constants for CO2 have been evaluated using SCF wave functions. The effect of d basis functions and geometry are investigated. Comparison with experimental values shows that a large error, due to neglect of electron correlation, occurs for the K12 interaction stretch force constant. © 1976 Springer-Verlag.