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Barrierless association of CF(2) and dissociation of C(2)F(4) by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory
Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kine...
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| 發表在: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
National Academy of Sciences
2016
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5137698/ https://ncbi.nlm.nih.gov/pubmed/27834727 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1616208113 |
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