✦ LIBER ✦
Use of iterative natural orbital method for calculating energy barrier to predissociation of the first excited states of NH3 (3s1,3A″2)
✍ Scribed by Jiri Müller
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 252 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
The barrier to predissociation of the first excited states of NH~3~ (3__s__^1,3^ A) is computed from a truncated first‐order wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions, where single and double replacements to a truncated virtual space are carried out. These findings are used to interpret experimental data.