First-principles dynamics and mechanisms of fundamental chemical reactions
We describe the three main steps of a first-principles theoretical approach to study the dynamics and mechanisms of polyatomic chemical reactions: (1) benchmark ab initio stationary-point characterization, (2) potential energy surface development, and (3) reaction dynamics computations. We introduce...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2025
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| Sorozat: | ADVANCES IN QUANTUM CHEMISTRY
94 |
| Tárgyszavak: | |
| doi: | 10.1016/bs.aiq.2025.01.001 |
| mtmt: | 36092984 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/38430 |
| Tartalmi kivonat: | We describe the three main steps of a first-principles theoretical approach to study the dynamics and mechanisms of polyatomic chemical reactions: (1) benchmark ab initio stationary-point characterization, (2) potential energy surface development, and (3) reaction dynamics computations. We introduce a composite approach for (1), the ROBOSURFER program systems and robust electronic structure methods for automating (2), and the quasi-classical trajectory method enhanced with mode-specific product vibrational analysis and energy-based Gaussian binning for (3). We apply the above methodology for fundamental radical-molecule and ion-molecule reactions involving 5−10 atoms, revealing new or experimentally-hidden reaction pathways, vibrational and rotational mode specificity, the validity of the Polanyi rules for polyatomic processes, unexpected leaving group effects and front-side complex formation, central atom effects and stereo-specificity, and unprecedented agreement between theory and experiment. © 2025 |
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| Terjedelem/Fizikai jellemzők: | 43-79 |
| ISSN: | 0065-3276 |