Frontiers in Molecular Simulations
Calculation of the electron transfer coupling matrix element in diabatic reactions
Version of Record online: 19 MAR 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics
Volume 113, Issue 3, pages 342–347, 5 February 2013
How to Cite
Shoji, M., Hanaoka, K., Sato, A., Kondo, D., Yang, M. Y., Kamiya, K. and Shiraishi, K. (2013), Calculation of the electron transfer coupling matrix element in diabatic reactions. Int. J. Quantum Chem., 113: 342–347. doi: 10.1002/qua.24074
- Issue online: 17 DEC 2012
- Version of Record online: 19 MAR 2012
- Manuscript Accepted: 6 FEB 2012
- Manuscript Revised: 16 JAN 2012
- Manuscript Received: 7 DEC 2011
Additional Supporting Information may be found in the online version of this article.
|QUA_24074_sm_SuppFig1.tif||1375K||Supporting Information Figure 1. Superimposition of the transition state (color) and the product state at s = 0.8 (blue). The central proton moves to one of the phenol rings. This figure is created using VMD [VMD]. [VMD] Humphrey, W., Dalke, A. and Schulten, K., “VMD - Visual Molecular Dynamics, ” J. Molec. Graphics, 1996, vol. 14, pp. 33-38.|
|QUA_24074_sm_SuppFig2.tif||4062K||Supporting Information Figure 2. Comparison of electron transfer molecular orbitals: SONOs, the corresponding alpha orbitals, and beta orbitals. The beta orbitals are similar to SONOs.|
|QUA_24074_sm_SuppFig3.tif||4324K||Supporting Information Figure 3. Electron transfer orbitals: beta LUMO and LUMO+1 and the localized molecular orbitals at s = 0 (TS) and s = 0.8. At s = 0 (TS), the electron transfer orbitals are symmetrically delocalized over two phenol rings. In contrast, at s = 0.8, the electron transfer orbitals are already localized on one of the phenol rings. It is clearly seen that the shapes of the localized orbitals LMO1 and LMO2 remain unchanged along the IRC path.|
|QUA_24074_sm_SuppFig4.tif||4015K||Supporting Information Figure 4. Electron transfer orbitals: beta LUMO and LUMO+1 and the localized molecular orbitals for the DNA fragment CAG. Beta LUMOs are already localized on the G sites and are almost same to the localized molecular orbitals.|
|QUA_24074_sm_SuppFig5.tif||10064K||Supporting Information Figure 5. Comparison of electron transfer molecular orbitals: SONOs, the corresponding alpha orbitals, and beta orbitals. Because the alpha ET orbitals are not always found near the HOMOs, it becomes difficult to find the alpha ET orbitals. On the other hand, beta LUMOs often correspond to the electron transfer molecular orbitals. Thus, beta MOs are easy to use for the ET MO.|
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