Hartree theory for rovibrational states of molecules
- 20 June 1987
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 61 (3) , 547-563
- https://doi.org/10.1080/00268978700101311
Abstract
A new method for the calculation of rovibrational wavefunctions and energy levels of molecules is presented. In this method the Hartree separation scheme is applied in order to reduce the rovibrational Schrödinger equation to coupled vibrational and rotational equations. They are solved in a self-consistent way. The method allows the determination of a centrifugal potential describing the influence of rotations on the internal motions in a molecule. The theory presented is tested on the formaldehyde molecule which is nonrigid in the à 1 A 2 electronic state. The results obtained indicate that our approach is more effective and accurate than the standard variational approach.Keywords
This publication has 33 references indexed in Scilit:
- The calculation of the vibration-rotation energies of triatomic molecules using scattering coordinatesComputer Physics Reports, 1986
- Semiclassical quantization of the vibration-rotation problemThe Journal of Chemical Physics, 1986
- Excited vibrational states of polyatomic molecules: the semiclassical self-consistent field approachThe Journal of Physical Chemistry, 1986
- A new formulation of the Hartree methodPhysics Letters A, 1985
- The vibrational levels of C2H2using an internal coordinate vibrational hamiltonianMolecular Physics, 1984
- Quasilinear and Quasiplanar MoleculesAnnual Review of Physical Chemistry, 1983
- The Water Vapor MoleculePhysical Review B, 1940
- The Vibration-Rotation Energy Levels of Polyatomic Molecules I. Mathematical Theory of Semirigid Asymmetrical Top MoleculesThe Journal of Chemical Physics, 1936
- On-Type Doubling and Electron Spin in the Spectra of Diatomic MoleculesPhysical Review B, 1929
- The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and MethodsMathematical Proceedings of the Cambridge Philosophical Society, 1928