Quantum dynamical theories for proton transfer reactions in condensed phase
نویسندگان
چکیده
منابع مشابه
Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions
We present the new method ‘‘multiconfigurational molecular dynamics with quantum transitions’’ ~MC-MDQT! for the simulation of processes involving multiple proton transfer reactions. MC-MDQT is a mixed quantum/classical molecular dynamics method that allows the quantum mechanical treatment of the nuclear motion of multiple hydrogen atoms and accurately describes branching processes ~i.e., proce...
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ژورنال
عنوان ژورنال: SCIENTIA SINICA Chimica
سال: 2016
ISSN: 1674-7224
DOI: 10.1360/n032016-00086