| タイトル | The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states |
| 著者（英） | Lee, Timothy J.; Martin, J. M. L. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1993-05-15 |
| 言語 | eng |
| 内容記述 | The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 93A41162 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/316997 |
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