Theoretical approach to the structure and hyperfine coupling constants of nonrigid radicals: the case of dihydronitrosyl radical
| Autor: | Vincenzo Barone, André Grand, Camilla Minichino, Robert Subra |
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| Rok vydání: | 1993 |
| Předmět: |
Electronic correlation
Chemistry Radical General Engineering Configuration interaction Curvature Molecular physics law.invention Bond length Nuclear magnetic resonance Molecular geometry law Physics::Chemical Physics Physical and Theoretical Chemistry Electron paramagnetic resonance Adiabatic process |
| Zdroj: | The Journal of Physical Chemistry. 97:6355-6361 |
| ISSN: | 1541-5740 0022-3654 |
| DOI: | 10.1021/j100126a008 |
| Popis: | The structure and EPR parameters of dihydronitrosyl radical H 2 NO have been investigated by highly correlated ab-initio methods. The relative stabilities of planar and pyramidal structures have been analyzed in detail, taking also into account the effect of small-amplitude vibrations perpendicular to the inversion motion. Vibrational averaging of hyperfine coupling constants has been computed by a quantum-mechanical treatment based on the vibrational adiabatic zero curvature approximation. The general picture emerging from this study, substantiated by several checks, consists in a quasi-planar molecule with a nearly free inversion motion for out-of-plane angles as large as 30 o |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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