|
| << vorige | volgende >> |
Tijdschrift beschrijving
Alle jaargangen van het bijbehorende tijdschrift
Alle afleveringen van het bijbehorende jaargang
Alle artikelen van de bijbehorende aflevering
Details van artikel 2 van 16 gevonden artikelen
| Titel: |
A computational study of N2···HHeF: comparison with N2···HArF and N2···HKrF |
| Auteur: |
McDowell, Sean A. C. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 102 (2004) nr. 1 pagina's 71-77 |
| Jaar: |
2004-01-10 |
| Inhoud: |
A weakly bound linear complex of N2 and HHeF was found to be stable with respect to the constituent monomers by ab initio calculations at various levels of theory (MP2, MP3, MP4(SDQ) and QCISD) using a 6-311++G(2d,2p) basis set. The complex N2···HHeF was found to have a zero-point vibrational energy corrected binding energy of 14.5 kJ mol-1 (QCISD) and exhibits a large harmonic vibrational frequency blue shift of 375 cm-1 for the He-H stretching vibration mode, with a diminished infrared intensity for this mode on formation of the complex. The frequency shift for this mode was also found to be very sensitive to the level of theory employed for the calculation, and is rationalized by considering intermolecular electrostatic and charge-transfer effects. The results for N2···HHeF are compared with corresponding results for the related complexes N2···HArF and N2···HKrF, both of which contain the same proton acceptor molecule. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 2 van 16 gevonden artikelen
| << vorige | volgende >> |