Abstract
The optical properties of octasilacubane (SiH)8 with Oh symmetry is investigated based on the role of vibronic interactions. An electron of t2u highest occupied molecular orbital (HOMO) jumps to t2g lowest unoccupied molecular orbital (LUMO)+2 for transition to occur. Density-functional theory calculations give detail about frontier orbitals coupling to molecular vibrations of silicon cluster.
Original language | English |
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Pages (from-to) | 2188-2198 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 113 |
Issue number | 6 |
DOIs | |
Publication status | Published - Aug 2000 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry