|
| << 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 24 van 28 gevonden artikelen
| Titel: |
Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart frame: Theory and application to NH3 |
| Auteur: |
Yurchenko, Sergei N. Carvajal, Miguel Jensen, Per Lin, Hai Zheng, Jingjing Thiel, Walter |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 103 (2005) nr. 2-3 pagina's 359-378 |
| Jaar: |
2005-01-20 |
| Inhoud: |
We present a new model for the rotation-vibration motion of pyramidal XY3 molecules, based on the Hougen-Bunker-Johns approach. Inversion is treated as a large-amplitude motion, while the small-amplitude vibrations are described by linearized stretching and bending coordinates. The rotation-vibration Schrodinger equation is solved variationally. We report three applications of the model to 14NH3 using an analytic potential function derived from high-level ab initio calculations. These applications address the J = 0 vibrational energies up to 6100 cm, the J≤2 energies for the vibrational ground state and the ν2, ν4, and 2ν2 excited vibrational states, and the J≤7 energies for the [image omitted] vibrational state. We demonstrate that also for four-atomic molecules, theoretical calculations of rotation-vibration energies can be helpful in the interpretation and assignment of experimental, high-resolution rotation-vibration spectra. Our approach incorporates an optimum inherent separation of different types of nuclear motion and thus remains applicable for rotation-vibration states with higher J values where alternative variational treatments are no longer feasible. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 24 van 28 gevonden artikelen
| << vorige | volgende >> |