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Details van artikel 16 van 28 gevonden artikelen
| Titel: |
HNO and NOH Potential energy surfaces for the lowest two electronic states. including the barrier to isomerization |
| Auteur: |
McLean, A. D. Loew, G. H. Berkowitz, D. S. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 36 (1978) nr. 5 pagina's 1359-1372 |
| Jaar: |
1978-11 |
| Inhoud: |
Ab initio quantum-mechanical calculations on the triatomic ions HNO+ and NOH+ in their lowest two electronic states are reported, which approximate complete configuration interaction results in a double-zeta plus polarization quality basis. Relative energies of key points on the potential energy surfaces are determined as a function of wavefunction accuracy and used to give best estimated values. Ground-state HNO+ has an equilibrium geometry with rNH = 1·063 Å, rNO = 1·127 Å, < HNO = 125·9°, and an energy 54 kJ/mol lower than isomeric NOH+, whose ground-state equilibrium geometry is rOH = 1·006 Å, rNO = 1·180 Å and < NOH = 116·4°. The lowest barrier to isomerization on the ground-state surface is 247 kJ/mol. The HNO+ dissociation energy to H + NO+ is 147 kJ/mol. The NOH+ dissociation energy to the same dissociation limit is 88 kJ/mol. Vertical excitation from the ground-state equilibrium HNO+ molecule is at an energy of 1·78 eV, in good agreement with the 7200 Å (1·73 eV) absorption system reported by Herzberg. In NOH+ the equivalent excitation is at 1·39 eV. Excited state HNO+ has a linear equilibrium geometry with rNH = 1·040 Å, rNO = 1·130 Å, and is 71 kJ/mol below excited state NOH+ whose equilibrium geometry is also linear, with rOH = 0·998 Å, rNO = 1·171 Å. In the excited state the lowest barrier to isomerization is 251 kJ/mol. Rotational constants are reported. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 16 van 28 gevonden artikelen
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