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Some low-lying ionized states of BeF2 studied by means of the EOM/propagator method

โœ Scribed by Ming Bao Huang

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
324 KB
Volume
142
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The potential energy curvesalong the bending motion for the *AZ ((la*)-'), *B2 ((4b$') and *B2 ((3bz)-') states of BeF: have been calculated by means of the EOM/propagator method. The 2B2 (( 3b,)-') curve, which was not obtained in previous UHF calculations because of variational collapse, shows that there is no indication of the existence of an avoided crossing between the two *B2 states. Our calculated barrier height at 0 = 15' in the 'B2 ( (4b2) -') curve is too low to identify conclusively the Renner splitting pattern.

๐Ÿ“œ SIMILAR VOLUMES

AB initio study of the low-lying excited
AB initio study of the low-lying excited states of cyclopropene by the equations-of-motion method
โœ G. Fronzoni; V. Galasso ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 347 KB

The lowest singlet and triplet excited states of cyclopropene have been investigated with the equations-of-motion method. The first spectral band is due to a singlet transition arising from x -+3s,3p excitations. The other two band systems are associated with clusters of transitions predominantly of