ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
It has been shown by ab initio configuration-interaction methods that the lowest 2Σ+ states of NS and SiF are ‘semidiffuse’ states, like the B 2Σ+ state of PO. The lowest 2Σ+ state of CCl also appears to be semidiffuse, although here the situation is not so clear. Semidiffuse states require diffuse orbitals in the wavefunction, but they are not Rydberg states. The second 2Σ+ state of each molecule is shown to be the lowest ns Rydberg state, whereas the third 2Σ+ state is a valence state for NS and CCl, and a 4po Rydberg state for SiF. The lowest 2δ state of each molecule derives from the 7σ → 3π valence configuration. Comparison with available experimental information shows, in general, good agreement.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290415
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