Gianfranco Pacchioni, Giuseppe Cogliandro, et al.
International Journal of Quantum Chemistry
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.