دورية أكاديمية
The diabatic picture of electron transfer, reaction barriers and molecular dynamics
| العنوان: | The diabatic picture of electron transfer, reaction barriers and molecular dynamics |
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| المؤلفون: | Van Voorhis, Troy, Kowalczyk, Timothy Daniel, Kaduk, Benjamin James, Wang, Lee-Ping, Cheng, Chiao-Lun, Wu, Qin |
| المساهمون: | Massachusetts Institute of Technology. Department of Chemistry, Van Voorhis, Troy, Kowalczyk, Timothy Daniel, Kaduk, Benjamin James, Wang, Lee-Ping, Cheng, Chiao-Lun, Wu, Qin |
| المصدر: | Prof. Van Voorhis via Erja Kajosalo |
| بيانات النشر: | Annual Reviews |
| سنة النشر: | 2009 |
| المجموعة: | DSpace@MIT (Massachusetts Institute of Technology) |
| الوصف: | Diabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of model potential energy surfaces to the modern proliferation of methods for computing these elusive states. In this review, we summarize the basic principles that define the diabatic basis and demonstrate how they can be applied in the specific context of constrained density functional theory. Using illustrative examples from electron transfer and chemical reactions, we show how the diabatic picture can be used to extract qualitative insight and quantitative predictions about energy landscapes. The review closes with a brief summary of the challenges and prospects for the further application of diabatic states in chemistry. ; National Science Foundation (U.S.) (NSF-CAREER Award (CHE-0547877) ; David & Lucile Packard Foundation ; Alfred P. Sloan Foundation |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 0066-426X 1545-1593 |
| العلاقة: | http://dx.doi.org/10.1146/annurev.physchem.012809.103324Test; Annual Review of Physical Chemistry; http://hdl.handle.net/1721.1/69649Test; Van Voorhis, Troy et al. “The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics.” Annual Review of Physical Chemistry 61.1 (2010): 149–170.; orcid:0000-0001-6350-6672; orcid:0000-0001-7111-0176 |
| الإتاحة: | https://doi.org/10.1146/annurev.physchem.012809.103324Test http://hdl.handle.net/1721.1/69649Test |
| حقوق: | Creative Commons Attribution-Noncommercial-Share Alike 3.0 ; http://creativecommons.org/licenses/by-nc-sa/3.0Test/ |
| رقم الانضمام: | edsbas.3485E858 |
| قاعدة البيانات: | BASE |
| تدمد: | 0066426X 15451593 |
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