The D state of I2: a case study of statistical error propagation in the computation of RKR potential curves, spectroscopic constants, and Franck–Condon factors
✍ Scribed by Joel Tellinghuisen
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 638 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0022-2852
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✦ Synopsis
Existing spectroscopic data for the D 0 þ u ð 3 P 2 Þ ion-pair state of I 2 are reanalyzed with the primary goal of improving and extending to higher t the rotational constants B t . To this end, data for several precisely known ðt; J Þ levels in the t ¼ 203-207 region are analyzed together with vibrational and rotational data from a number of sources. The lack of rotational data for the t ¼ 130-200 region makes the structure of this data set unusual, and has prompted a thorough study of the propagated statistical error in the directly fitted spectroscopic constants, T t and B t , and in the RKR potential curve calculated therefrom. For the first time, such error propagation computations have been extended to properties computed by numerical solution of the Schr€ o odinger equation for the state in question: the quantum vibrational energy G t and rotational constant B t , centrifugal distortion constants D t and H t , and Franck-Condon factors for the D-X transition.