Back to Search
Start Over
Relativistic correction to the potential energy surface and vibration-rotation levels of water
- Source :
- Chemical Physics Letters. 293:317-323
- Publication Year :
- 1998
- Publisher :
- Elsevier BV, 1998.
-
Abstract
- The relativistic correction to the electronic energy of the water molecule is calculated as a function of geometry using . CCSD T wavefunctions and first-order perturbation theory applied to the one-electron mass-velocity and Darwin terms. Based on the calculated 324 energy points, a fitted relativistic correction surface is constructed. This surface is used with a high-accuracy ab initio non-relativistic Born-Oppenheimer potential energy surface to calculate the vibrational band origins and rotational term values for H 16 O. These calculations suggest that the relativistic correction, has a stronger influence on 2 the vibration-rotation levels of water than the Born-Oppenheimer diagonal correction. The effect is particularly marked for vibrational levels with bending excitation or rotational states with high K. q 1998 Elsevier Science B.V. All rights a reserved.
Details
- ISSN :
- 00092614
- Volume :
- 293
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........cb31b68acf7ce96393b4595ff313dd7c
- Full Text :
- https://doi.org/10.1016/s0009-2614(98)00697-6