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Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation.
J Chem Phys
August 2024
Department of Physics, Stockholm University, AlbaNova University Center, SE-10691 Stockholm, Sweden.
The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrix that mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yielding a faster convergence of the cross section. In addition, the reprojection method is implemented in a diabatic representation and applied to inelastic scattering of Li + Na and H + H collisions and to mutual neutralization in H+ + H- collisions.
View Article and Find Full Text PDFCoupled 3D ( ≥ 0) Time-Dependent Wave Packet Calculation for the F + H Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy Surfaces.
J Phys Chem A
February 2024
School of Chemical Sciences, Indian Association for the Cultivation of Science 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata 700032, West Bengal, India.
We had calculated adiabatic potential energy surfaces (PESs), nonadiabatic, and spin-orbit (SO) coupling terms among the lowest three electronic states (1A', 2A', and 1A″) of the F + H system using the multireference configuration interaction (MRCI) level of theory, and the adiabatic-to-diabatic transformation equations were solved to formulate the diabatic Hamiltonian matrix [ , , 174301] for the entire region of the nuclear configuration space. The accuracy of such diabatic PESs is explored by performing scattering calculations to evaluate integral cross sections (ICSs) and rate constants. The nonadiabatic and SO effects are studied by utilizing coupled 3D time-dependent wave packet formalism with zero and nonzero total angular momentum on multiple adiabatic/diabatic surfaces calculation.
View Article and Find Full Text PDFUnveiling Quantum Interference in the D + H Nonadiabatic Reaction Dynamics at Low Collision Energies.
J Phys Chem A
January 2024
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, PR China.
Fully converged nonadiabatic dynamics calculations of the D + H → H + HD reaction are performed at low temperatures using the time-dependent wave packet approach based on a set of precise 3 × 3 diabatic potential energy surfaces (PESs) ( , 2021, 23, 7735-7747, DOI: 10.1039/D0CP04100A). The D + H reaction is mediated by a dense manifold of resonances associated with the deep potential well on the ground-state PES.
View Article and Find Full Text PDFNumerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules.
J Chem Theory Comput
March 2024
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.
The (time-independent) Schrödinger equation for atomistic systems is solved by using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. In cases where interactions between electronic states become important, the associated nonadiabatic effects are taken into account via derivative couplings (DDRs), also known as nonadiabatic couplings (NACs). For diatomic molecules, the corresponding PECs in the adiabatic representation are characterized by avoided crossings.
View Article and Find Full Text PDFCoupled three-dimensional quantum mechanical wave packet study of proton transfer in H2+ + He collisions on accurate ab initio two-state diabatic potential energy surfaces.
J Chem Phys
July 2023
Indian Institute of Science Education and Research Mohali, SAS Nagar, Manauli 140306, India.
We have carried out fully close-coupled three dimensional quantum mechanical wave packet dynamical calculations for the reaction He+H2+→HeH++H on the ground electronic adiabatic potential energy surface and on the lowest two electronic states of newly constructed ab initio calculated diabatic potential energy surfaces for the system [Naskar et al., J. Phys.
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