Non-adiabatic Quantum Dynamics of the Dissociative Charge Transfer He++H2 → He+H+H+
نویسندگان
چکیده
منابع مشابه
Non-adiabatic quantum molecular dynamics: Ionization of many electron systems
Abstract We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples self-consistently a classical description of the nuclei with a quantum mechanical treatment of the electrons in atomic many-body systems. In this paper we extend...
متن کاملSix-Dimensional Quantum Dynamics of Dissociative Chemisorption
Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of H 2. We present results for the reaction of (y 0, j 0) H 2 on Cu(100). The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on average, the DFT method overestimates the b...
متن کاملNon-hermitian Adiabatic Quantum Optimization
Many physical and combinatorial problems associated with complex networks of interacting degrees of freedom can be mapped to equivalent problems of finding the ground (or minimum cost) state of a corresponding quantum Hamiltonian H0 1,2,3,4,5,6,7,8,9. One of the approaches to finding the ground state of H0 is adiabatic quantum computation which can be formulated as follows. Consider the time de...
متن کاملA non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde.
Ab initio surface-hopping dynamics calculations have been performed to simulate the intramolecular excited state hydrogen transfer dynamics of ortho-nitrobenzaldehyde (o-NBA) in the gas phase from the electronic S(1) excited state. Upon UV excitation, the hydrogen is transferred from the aldehyde substituent to the nitro group, generating o-nitrosobenzoic acid through a ketene intermediate. The...
متن کاملCharge Based Quantum Computer without Charge Transfer
A novel implementation of a charge based quantum computer is proposed. There is no charge transfer during calculation, therefore, uncontrollable entan-glement between qubits due to long-range Coulomb forces is suppressed. High-speed computation with 1ps per an operation looks as feasible. Almost all recent experimental realizations of quantum computation accomplished on several qubits and even ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Frontiers in Chemistry
سال: 2019
ISSN: 2296-2646
DOI: 10.3389/fchem.2019.00249