Theoretical study for potential energy surface and vibrational excited states of CO2

Authors
Lu, YH Xian, H Xie, DQ Yan, GS
Citation
Yh. Lu et al., Theoretical study for potential energy surface and vibrational excited states of CO2, CHEM J CH U, 20(8), 1999, pp. 1291-1294
Citations number
14
Categorie Soggetti
Chemistry
Journal title
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN journal
02510790 → ACNP
Volume
20
Issue
8
Year of publication
1999
Pages
1291 - 1294
Database
ISI
SICI code
0251-0790(199908)20:8<1291:TSFPES>2.0.ZU;2-6
Abstract
The potential energy surface for the electronic ground state of the CO2 mol ecule was optimized by using the self-consistent field-configuration intera ction 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). T he rovibrational energy levels for the Sigma and Pi vibrational states are calculated to test the refined potential.