Abstract
Mechanism of electron-excitation-induced polymerization from diacetylene monomer to polydiactylene was studied theoretically. The single electron configuration interaction (SE-CI) method based on abinitio Hartree-Fock crystal orbital theory was used for the calculation. Potential energy curves of electronically excited singlet and triplet states along a hypothetical reaction coordinate were calculated. The lowest triplet state of miss-aligned diacetylene monomer was found to be metastable, which agrees with experiments. The local electronic excitation mechanism found in this polymerization reaction was discussed in the context of the polymerization initiated by scanning tunneling microscope (STM).
Original language | English (US) |
---|---|
Pages (from-to) | 3286-3290 |
Number of pages | 5 |
Journal | Journal of the Physical Society of Japan |
Volume | 72 |
Issue number | 12 |
DOIs | |
State | Published - Dec 2003 |
Externally published | Yes |
Keywords
- Local electronic excited state
- Photopolymerization
- Polydiacetylene
ASJC Scopus subject areas
- General Physics and Astronomy