| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374831 | Chemical Physics | 2011 | 8 Pages |
Abstract
An efficient potential energy surface generation and a general quantum-dynamics code are linked together, establishing an automatic procedure to study vibrational dynamics. The capabilities of this procedure are illustrated for tunneling splitting in the double-minimum potential of H2O2 and for a model reactive process based on the enantiomeric inversion of PHDCl.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jan Sielk, H. Frank von Horsten, Bernd Hartke, Guntram Rauhut,