12 research outputs found
Nonadiabatic Transition State Theory: Application to Intersystem Crossings in the Active Sites of Metal-Sulfur Proteins
No full textΠ’Π΅ΠΊΡΡ ΡΡΠ°ΡΡΠΈ Π½Π΅ ΠΏΡΠ±Π»ΠΈΠΊΡΠ΅ΡΡΡ Π² ΠΎΡΠΊΡΡΡΠΎΠΌ Π΄ΠΎΡΡΡΠΏΠ΅ Π² ΡΠΎΠΎΡΠ²Π΅ΡΡΡΠ²ΠΈΠΈ Ρ ΠΏΠΎΠ»ΠΈΡΠΈΠΊΠΎΠΉ ΠΆΡΡΠ½Π°Π»Π°.Nonadiabatic transition state theory (NA-TST) is a powerful tool
to investigate the nonradiative transitions between electronic
states with different spin multiplicities. The statistical nature of
NA-TST provides an elegant and computationally inexpensive
way to calculate the rate constants for intersystem crossings,
spin-forbidden reactions, and spin-crossovers in large complex
systems. The relations between the microcanonical and canoni-
cal versions of NA-TST and the traditional transition state theory
are shown, followed by a review of the basic steps in a typical
NA-TST rate constant calculation. These steps include evalua-
tions of the transition probability and coupling between electronic
states with different spin multiplicities, a search for the
minimum energy crossing point (MECP), and computing the
densities of states and partition functions for the reactant and
MECP structures. The shortcomings of the spin-diabatic version
of NA-TST related to ill-defined state coupling and state count-
ing are highlighted. In three examples, we demonstrate the
application of NA-TST to intersystem crossings in the active sites
of metal-sulfur proteins focusing on [NiFe]-hydrogenase, rubre-
doxin, and Fe2S2-ferredoxin. 2016 Wiley Periodicals, Inc
Nonadiabatic Transition State Theory: Application to Intersystem Crossings in the Active Sites of Metal-Sulfur Proteins
No full textΠ’Π΅ΠΊΡΡ ΡΡΠ°ΡΡΠΈ Π½Π΅ ΠΏΡΠ±Π»ΠΈΠΊΡΠ΅ΡΡΡ Π² ΠΎΡΠΊΡΡΡΠΎΠΌ Π΄ΠΎΡΡΡΠΏΠ΅ Π² ΡΠΎΠΎΡΠ²Π΅ΡΡΡΠ²ΠΈΠΈ Ρ ΠΏΠΎΠ»ΠΈΡΠΈΠΊΠΎΠΉ ΠΆΡΡΠ½Π°Π»Π°.Nonadiabatic transition state theory (NA-TST) is a powerful tool
to investigate the nonradiative transitions between electronic
states with different spin multiplicities. The statistical nature of
NA-TST provides an elegant and computationally inexpensive
way to calculate the rate constants for intersystem crossings,
spin-forbidden reactions, and spin-crossovers in large complex
systems. The relations between the microcanonical and canoni-
cal versions of NA-TST and the traditional transition state theory
are shown, followed by a review of the basic steps in a typical
NA-TST rate constant calculation. These steps include evalua-
tions of the transition probability and coupling between electronic
states with different spin multiplicities, a search for the
minimum energy crossing point (MECP), and computing the
densities of states and partition functions for the reactant and
MECP structures. The shortcomings of the spin-diabatic version
of NA-TST related to ill-defined state coupling and state count-
ing are highlighted. In three examples, we demonstrate the
application of NA-TST to intersystem crossings in the active sites
of metal-sulfur proteins focusing on [NiFe]-hydrogenase, rubre-
doxin, and Fe2S2-ferredoxin. 2016 Wiley Periodicals, Inc
Magmatic sources and geodynamics of the early Mesozoic Northern Mongolia-Western Transbaikalia rift zone
No full textThe Yermakovsky deposit, Western Transbaikal Region, Russia: Isotopic and geochemical parameters and sources of beryllium-bearing granitoids and other rocks
No full textFluorine-beryllium deposits of the Vitim Highland, western Transbaikal region: Mineral types, localization conditions, magmatism, and age
No full textAge, Composition, and Sources of Rocks and Ores of the Okunevskoe FluoriteβLeucophanite Deposit, Western Sayan: Assessment of the Contribution of Magmatism to Ore Mineralization
No full textGeodynamic problems of the junction between the Agin and Argun zones of Transbaikalia: Evidence from U-Pb SHRIMP dating of rocks of the Tsugol gabbro-plagiogranite massif
No full textThe Chailag-Khem fluorite-barium-strontium rare earth carbonatite occurrence, the Western Sayan Range, Russia
No full text
The Yermakovsky beryllium deposit, Western Transbaikal region, Russia: Geochronology of igneous rocks
No full text
