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 |
| LEADER | 01753nab a2200217 i 4500 | ||
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| 008 | 251201s2025 hu o 000 eng d | ||
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| 024 | 7 | |a 10.1016/bs.aiq.2025.01.001 |2 doi | |
| 024 | 7 | |a 36092984 |2 mtmt | |
| 040 | |a SZTE Publicatio Repozitórium |b hun | ||
| 041 | |a eng | ||
| 100 | 1 | |a Czakó Gábor | |
| 245 | 1 | 0 | |a First-principles dynamics and mechanisms of fundamental chemical reactions |h [elektronikus dokumentum] / |c Czakó Gábor |
| 260 | |c 2025 | ||
| 300 | |a 43-79 | ||
| 490 | 0 | |a ADVANCES IN QUANTUM CHEMISTRY |v 94 | |
| 520 | 3 | |a 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 | |
| 650 | 4 | |a Kémiai tudományok | |
| 856 | 4 | 0 | |u http://publicatio.bibl.u-szeged.hu/38430/1/1-s2.0-S0065327625000012-main.pdf |z Dokumentum-elérés |