105,058 research outputs found
Electronuclear multiconfiguration time-dependent hartree calculations on the confined H atom with mobile electron and nucleus
No full textA multiconfiguration time-dependent Hartree method oriented toward calculations of a non-Born-Oppenheimer nature has been applied to the calculation of the dynamical properties of a confined H atom. The calculation is fully six-dimensional and does not take into account constraints arising from linear or angular momentum conservation. The orbital evolution is monitored and the energy level spectrum of the system, as well as the dependence of the results on the decomposition of the Hamiltonian and on the correlation between radial degrees of freedom, is determined. © 2012 Wiley Periodicals, Inc
Quantum dynamics of H atom transmission across carbon nanotubes
No full textExact quantum dynamics calculations have been performed for the transmission of an H atom across a carbon nanotube. The time dependent wavepacket method used is the one coded in the modified version of our RWAVEPR program. The interaction potential used is based on a simple, pairwise additive Lennard–Jones 6–12 atom–atom interaction. S matrix elements (and, consequently, transmission probabilities) are calculated over a wide range of energies for the first radially and angularly excited states of the H atom.
Contribution to the Fernando Bernardi Memorial Issue
Potential decomposition in the multiconfiguration time-dependent Hartree study of the confined H atom
No full textStudy of the Passage of an H+ Ion Along a Carbon Nanotube Using Quantum Wavepacket Dynamics
No full textStudy of the Passage of an H+ Ion Along a Carbon Nanotube Using Quantum Wavepacket Dynamics
No full textPreventing obesity across the preconception, pregnancy and postpartum cycle: implementing research into practice
No full textCommentaryCheryce L. Harrison, Helen Skouteris, Jacqueline Boyle, Helena J. Teed
A program for performing exact quantum dynamics calculations using cylindrical polar coordinates : a nanotube application
No full textA program that uses the time-dependent wavepacket method to study the motion of structureless particles in a force field of quasi-cylindrical symmetry is presented here. The program utilises cylindrical polar coordinates to express the wavepacket, which is subsequently propagated using a Chebyshev expansion of the Schrödinger propagator. Time-dependent exit flux as well as energy-dependent S matrix elements can be obtained for all states of the particle (describing its angular momentum component along the nanotube axis and the excitation of the radial degree of freedom in the cylinder). The program has been used to study the motion of an H atom across a carbon nanotube
Rotational and alignment effects in multisurface wavepacket calculations for the Cl + H2 reaction
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