The structures of molecules in excited electronic states
โ Scribed by R.G. Pearson
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 363 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
A rule originaliy due to Wakh for predicting the shapes of electronicany excited moleeuks can afsc be derived from structure theory based on the second-order him-Teller effect. The fast excited state of a moIecuIc containing n electrons should belong co the same point grcup as the ground state of a similar moIeak coaUniugn + 1 or n + 2 electrons. The ru!e is tested by emmining recent inForr@ion on structures of excited states.
๐ SIMILAR VOLUMES
The alX+-X3II separation is estimated to be 1804-110 cm -m, which is in reasonable agreement with the recent experimental determination that the separation in a neon matrix is between 15 and 182 cm-I. Th~ calculated spectroscopic constants for the excited states confirm the experimental assignment f
The clectran-impact ener&y-loss spectrum of ketene has been measured at impact energics of 30 CV end 50 cV, and SGI~tering angles varying from 5" to 80". Transitions hzvc been observed at 3.7.5.3, and 5.86 cV. These values are in excellent agreement with recent high quality ab initio calculations. T
The results of ab initio SCF and CI calculations on the electronic states of NiCO are reported. The 'X+ ground state is a mixture of two primary configurations associated with the Ni 3d" and 3d94s states, and is bound by 18 kcal mol-' with respect to Ni and CO at R N,C = 1.77 A. The excited states (