ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Diagrammatic many-body perturbation theory is used to calculate the potential energy function for the X1 σ+ state of the CO molecule near the equilibrium nuclear configuration. Spectroscopic constants are derived from a number of curves which are obtained from calculations taken through third order in the energy. By forming [2/1] Padé approximants to the constants we obtain: re = 1.125 Å (1.128 Å), Be = 1.943 cm-1 (1.9312 cm-1), aBe = 0.0156 cm-1 (0.0175 cm-1), We = 2247 cm-1 (2170 cm-1), WeXe = 12.16 cm-1 (13.29 cm-1), where the experimental values are given in parenthesis.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560120403
