Paul S. Bagus, Gianfranco Pacchioni
Physical Review B
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.
Paul S. Bagus, Gianfranco Pacchioni
Physical Review B
Paul S. Bagus, Gianfranco Pacchioni
Rendiconti Lincei
Charles W. Bauschlicher Jr., Paul S. Bagus
Physical Review Letters
Charles W. Bauschlicher Jr., Paul S. Bagus
Chemical Physics Letters