Quantum dynamics study of the hydrogen molecule confined in singlewalled carbon nanotubes

In the present work a full-dimensional study of the dynamics of a hydrogen molecule confined in a narrow Single-walled Carbon Nanotube (SWCNT) is performed by using the Multi-configurational Time-dependent Hartree approach. New insights on the coupling between the different degrees of freedom of the molecule during the diffusion along the nanotube are found and discussed

Quantum dynamics study of the hydrogen molecule confined in singlewalled carbon nanotubes

In the present work a full-dimensional study of the dynamics of a hydrogen molecule confined in a narrow Single-walled Carbon Nanotube (SWCNT) is performed by using the Multi-configurational Time-dependent Hartree approach. New insights on the coupling between the different degrees of freedom of the molecule during the diffusion along the nanotube are found and discussed

5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling

The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiral- ities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species

Correction: Increasing ion yield circular dichroism in femtosecond photoionisation using optimal control theory

Correction for ‘Increasing ion yield circular dichroism in femtosecond photoionisation using optimal control theory’ by Manel Mondelo-Martell et al., Phys. Chem. Chem. Phys., 2022, 24, 9286–9297, https://doi.org/10.1039/D1CP05239J. The authors have detected two issues in the numerical simulations reported in the originally published version of the article. First, the values of the electric and magnetic transition moments, obtained from quantum chemistry calculations were not sufficiently converged. Second, there was a mistake in the implementation of the rotational averaging in the model. After fixing these errors and choosing an improved optimisation functional, new simulations yield quantitatively different results. However, the physical mechanisms of the optimised pulses identified in the original paper remain valid. Here, the authors summarise the origin of the errors in the original publication and present newly converged energies, permanent and transition moments, as well as corrected figures and conclusions. Specifically, Tables 1 and 2 in the original article have been replaced with the corresponding tables in this correction, and Fig. 2–5 in the original article by Fig. 1–4 in this correction respectively. The authors also introduce and explain the new functional that has been used to optimise the pulse

Increasing ion yield circular dichroism in femtosecond photoionisation using optimal control theory

We investigate how optimal control theory can be used to improve Circular Dichroism (CD) signals for the A-band of fenchone measured via the photoionization yield upon further excitation. These transitions are electric dipole forbidden to first order, which translates into low population transfer to the excited state but allows for a clearer interplay between electric and magnetic transition dipole moments, which are of the same order of magnitude. Using a model including the electronic ground and excited A state as well as all permanent and transition multipole moments up to the electric quadrupole, we find that the absolute CD signal of randomly oriented molecules can be increased by a factor of 2.5 when using shaped laser pulses, with the anisotropy parameter g increasing from 0.06 to 1. We find that this effect is caused by the interference between the excitation pathways prompted by the different multipole moments of the molecule

Quantum coherence in complex environments: General discussion

Quantum coherence in complex environments: general discussio