Free vibrational relaxation of H adsorbed on a Si(100) surface investigated with the multi-configurational time-dependent Hartree method
- The results of a quantum-mechanical study of vibrational relaxation of hydrogen adsorbed on a Si(100) surface with the multi-configurational time-dependent Hartree (MCTDH) method are presented. A two-dimensional subsystem is coupled non-linearly to a bath of harmonic oscillators (phonons of the Si bulk), and the relaxation of subsystem vibrations proceeds primarily via a two-phonon process. Characteristic times of the system evolution agree well with our previous perturbation theory study. The vibrational population decay is non-exponential, exhibiting pronounced recurrences due to finite bath size. The dependence of the lifetimes of the vibrational levels on the bath size and on the coupling details is investigated.
| Author details: | Ivan AndrianovGND, Peter SaalfrankORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1016/j.cplett.2006.11.067 |
| ISSN: | 0009-2614 |
| Title of parent work (English): | Chemical physics letters |
| Publisher: | Elsevier |
| Place of publishing: | Amsterdam |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2006/12/29 |
| Publication year: | 2006 |
| Release date: | 2020/04/09 |
| Volume: | 433 |
| Number of pages: | 6 |
| First page: | 91 |
| Last Page: | 96 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
