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NAST

This is the nonadiabatic statistical theory (NAST) package for predicting kinetics of spin-dependent processes, including intersystem crossings, spin-forbidden reactions, and spin crossovers. The NAST package can calculate the probabilities and rates of transitions between the electronic states of different spin multiplicities. Both the microcanonical (energy dependent) and canonical (temperature dependent) rate constants can be obtained. Quantum effects, including tunneling, zero-point vibrational energy, and reaction path interference can be accounted for. In the limit of an adiabatic reaction proceeding on a single electronic state, NAST reduces to the traditional transition state theory.

Citation

If you use the NAST package, please site some of the following publications:

  1. Rooein, M.; Varganov, S. A. Predicting Kinetics of Spin-Dependent Reactions in an External Magnetic Field with Nonadiabatic Statistical Theory. J. Chem. Phys. 2024, 161, 164306. https://doi.org/10.1063/5.0232469.

  2. Dergachev, I. D.; Dergachev, V. D.; Rooein, M.; Mirzanejad, A.; Varganov, S. A. Predicting Kinetics and Dynamics of Spin-Dependent Processes. Acc. Chem. Res. 2023, 56, 856–866. https://doi.org/10.1021/acs.accounts.2c00843.

  3. Rooein, M.; Varganov, S. A. How to Calulate the Rate Constants for Nonradiative Transitions Between the MS Components of Spin Multiplets? Mol. Phys. 2022, e2116364. https://doi.org/10.1080/00268976.2022.2116364.

  4. Dergachev, V. D.; Rooein, M.; Dergachev, I. D.; Lykhin, A. O.; Mauban, R. C.; Varganov, S. A. NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes. Top. Curr. Chem. 2022, 380, 15. https://doi.org/10.1007/s41061-022-00366-w.

  5. Lykhin, A. O.; Varganov, S. A. Intersystem Crossing in Tunneling Regime: T1 → S0 Relaxation in Thiophosgene. Phys. Chem. Chem. Phys. 2020, 22 (10), 5500–5508. https://doi.org/10.1039/c9cp06956a.

  6. Lykhin, A. O.; Kaliakin, D. S.; DePolo, G. E.; Kuzubov, A. A.; Varganov, S. A. Nonadiabatic Transition State Theory: Application to Intersystem Crossings in the Active Sites of Metal-Sulfur Proteins. Int. J. Quantum Chem. 2016, 116 (10), 750–761. https://doi.org/10.1002/qua.25124.