Qne~important difference between the ;esult! of collinear and of full 3-D dynamical computations &es from, 1 the difftirence in the available volume in phase space (1-D versus 3-D) which cti be termed a "dimensionality-bias". Correction for fhis phase space factor bows for a more realistic estimate
On the relation between algebraic and configuration space calculations of molecular vibrations
✍ Scribed by F. Pérez-Bernal; R. Bijker; A. Frank; R. Lemus; J.M. Arias
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 360 KB
- Volume
- 258
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established.
Ab initio calculations for rovibrational spectra of molecular systems attempt exact solutions of the Schr6dinger
📜 SIMILAR VOLUMES
Alternative expressions for vibrational and rotational spectrum constants and energies of diatomic molecular electronic states based on perturbation theory are suggested. An algebraic method (AM) is proposed to generate a converged full vibrational spectrum from limited energy data, and a potential