期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 119, 期 11, 页码 -出版社
WILEY
DOI: 10.1002/qua.25908
关键词
intersystem crossing; potential energy surface; reaction mechanism; spin-forbidden reaction; spin-inversion; transition metal
类别
资金
- Ministry of Education, Culture, Sports, Science, and Technology of Japan [17KT0093]
- Ministry of Education [17KT0093]
- Grants-in-Aid for Scientific Research [17KT0093] Funding Source: KAKEN
The mechanisms including spin-inversion have been systematically studied for the M+ + OCS -> MS+ + CO/ MO+ + CS (M denotes a transition metal from Sc to Cu) ion-molecule reactions using the automated reaction path search method. We used the lowest mixed-spin potential energy surface obtained from the diagonalization of the spin-coupled Hamiltonian matrix, whose diagonal elements are taken to be the lowest two spin states. This scheme can effectively locate approximate minimum energy crossing points between the two potential energy surfaces with different spin multiplicities. The spin-orbit couplings at spin-inversion points have been calculated to understand the efficiencies of nonadiabatic transitions. The obtained reaction pathways and the calculated spin-orbit couplings are employed to interpret previous experimental studies.
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