Hans Ågren, Paul S. Bagus
JACS
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.
Hans Ågren, Paul S. Bagus
JACS
Paul S. Bagus, Francesc Illas
Physical Review B
Hans Ågren, Björn O. Roos, et al.
The Journal of Chemical Physics
Paul S. Bagus, Bowen Liu, et al.
Physical Review A