Francesc Illas, Paul S. Bagus, et al.
The Journal of Chemical Physics
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.
Francesc Illas, Paul S. Bagus, et al.
The Journal of Chemical Physics
Charles W. Bauschlicher Jr., Paul S. Bagus, et al.
Chemical Physics Letters
Paul S. Bagus, Charles W. Bauschlicher Jr., et al.
The Journal of Chemical Physics
Hans Ågren, Paul S. Bagus
JACS