Theoretical study for potential energy surface and vibrational excited states of CO2
- 化学化工－已发表论文 
The potential energy surface for the electronic ground state of the CO2 molecule was optimized by using the self-consistent field-configuration interaction method and involving the 49 observed vibrational energy levels below 20 000 cm(-1). The root-mean-square error of this fitting is 1.50 cm(-1). The rovibrational energy levels for the Sigma and Pi vibrational states are calculated to test the refined potential.