| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395285 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
⺠The notion of ”quasi-transferable fragments” applies to molecules and radicals. ⺠The new formula for ÎHf° based on these fratgments thus stands for radicals as well. ⺠A modified Xα(LSD) method is shown to yield accurate enthalpies of formation, ÎHf°. ⺠Xαresults and the new formula for ÎHf° cast light on the bonding in free radicals.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sándor Fliszár, Ãdouard C. Vauthier,