✦ LIBER ✦
The ACDCP model for estimating the kinetic energy release and transition structure bond length in the fragmentation of a diatomic dication
✍ Scribed by Peter M.W. Gill; Leo Radom
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 557 KB
- Volume
- 147
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A semi-quantitative method is presented for predicting the transition structure bond length and the kinetic energy released as a diatomic dication dissociates into monocation fragments. Our approach, which we term the ACDCP model, involves the introduction of diabatic coupling and polarization effects to an avoided-crossing model previously described. Good agreement is found between the predictions of the new ACDCP model, the results of accurate ab initio calculations and experimental results.