Benchmark non-Born--Oppenheimer calculations on small molecules
EMSL Project ID
29399
Abstract
The proposed research addresses the development and tests theoretical methods that allow very accurate variational calculations of atomic and molecular systems without using the Born--Oppenheimer approximation. In this research we plan to concentrate on diatomic molecules with five and six electrons such as BH and BH$^+$. Accurate, fully nonadiabatic, calculations of systems of this size have not yet been attempted. The method we will employ in the study employs one-center explicitly correlated Gaussians with premultipliers in the form of powers of the internuclear distance. As our previous studies on smaller molecules and molecular ions have shown, the method provides an unprecedented accuracy for the ground and vibrationally excited states. Apart from the further development of the methodology of the Non-Born--Oppenheimer calculations, the proposed work will provide reference values for the energies and other expectation values for the studied systems.
Project Details
Project type
Exploratory Research
Start Date
2008-03-01
End Date
2009-03-08
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
S. Bubin, M. Stanke, and L. Adamowicz, J. Chem. Phys. 131, 044128 (2009).