| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1408550 | Journal of Molecular Structure | 2006 | 9 Pages |
Abstract
A theoretical study has been performed on the ground state of XPO systems, where X=H, F, Cl, and Br. Structural and molecular properties have been calculated at high level of theory: the CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed. Extrapolation to complete basis set as well as core-valence and scalar relativistic effects have been considered.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Cristina Puzzarini,