Giant splitting of the hydrogen rotational eigenenergies in the C$_2$ filled ice

• URL: http://arxiv.org/abs/2405.14665v1
• Date: Thu, 23 May 2024 15:03:16 GMT
• Title: Giant splitting of the hydrogen rotational eigenenergies in the C$_2$ filled ice
• Authors: Simone Di Cataldo, Maria Rescigno, Lorenzo Monacelli, Umbertoluca Ranieri, Richard Gaal, Stefan Klotz, Jacques Ollivier, Michael Marek Koza, Cristiano De Michele, Livia Eleonora Bove,
• Abstract summary: Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like lattice and the interaction with the surrounding water molecules profoundly affects their quantum rotational dynamics.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like lattice and the interaction with the surrounding water molecules profoundly affects their quantum rotational dynamics. Herein, we delve into this intricate interplay by directly solving the Schr\"{o}dinger's equation for a quantum H$_2$ rotor in the C$_2$ crystal field at finite temperature, generated through Density Functional Theory. Our calculations reveal a giant energy splitting relative to the magnetic quantum number of $\pm$3.2 meV for $l=1$. Employing inelastic neutron scattering, we experimentally measure the energy levels of H$_2$ within the C$_2$ phase at 6.0 and 3.4 GPa and low temperatures, finding remarkable agreement with our theoretical predictions. These findings underscore the pivotal role of hydrogen--water interactions in dictating the rotational behavior of the hydrogen molecules within the C$_2$ phase and indicate heightened induced-dipole interactions compared to other hydrogen hydrates.

Related papers

• Rate Coefficients for Rotational State-to-State Transitions in H$_2$O + H$_2$ Collisions as Predicted by Mixed Quantum/Classical Theory (MQCT) [0.0]
  A new database of collisional rate coefficients for transitions between the rotational states of H$$O collided with H$$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational states of water (200 states are included here) and the rotational states of hydrogen (10 states)
  arXiv  Detail & Related papers  (2024-08-23T19:19:53Z)
• Quantum Control of Atom-Ion Charge Exchange via Light-induced Conical Intersections [66.33913750180542]
  Conical intersections are crossing points or lines between two or more adiabatic electronic potential energy surfaces. We predict significant or measurable non-adiabatic effects in an ultracold atom-ion charge-exchange reaction. In the laser frequency window, where conical interactions are present, the difference in rate coefficients can be as large as $10-9$ cm$3$/s.
  arXiv  Detail & Related papers  (2023-04-15T14:43:21Z)
• Dynamics of molecular rotors in bulk superfluid helium [68.8204255655161]
  We report on the experimental study of the laser-induced rotation of helium dimers inside the superfluid $4mathrmHe$ bath at variable temperature. The observed temperature dependence suggests a non-equilibrium evolution of the quantum bath, accompanied by the emission of the wave of second sound.
  arXiv  Detail & Related papers  (2023-04-08T01:22:19Z)
• Quantum phase diagram of high-pressure hydrogen [0.0]
  We present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure. Our results show that the long-sought atomic metallic hydrogen forms at $577pm 10$ GPa. We predict clear-cut optical spectroscopy and DC conductivity that can be used experimentally to distinguish between the two structural transitions.
  arXiv  Detail & Related papers  (2022-02-11T16:25:26Z)
• Quantum thermal field fluctuation induced corrections to the interaction between two ground-state atoms [0.0]
  We generalize the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [the DDC formalism] in the fourth order for two atoms in interaction with scalar fields in vacuum to a thermal bath at finite temperature $T$. We analyze in detail the thermal corrections to the van der Waals and Casimir-Polder interactions.
  arXiv  Detail & Related papers  (2022-01-25T13:12:03Z)
• Rovibrational structure of the Ytterbium monohydroxide molecule and the $\mathcal{P}$,$\mathcal{T}$-violation searches [68.8204255655161]
  The energy gap between levels of opposite parity, $l$-doubling, is of a great interest. The influence of the bending and stretching modes on the sensitivities to the $mathcalP$,$mathcalT$-violation requires a thorough investigation.
  arXiv  Detail & Related papers  (2021-08-25T20:12:31Z)
• Universal thermodynamics of an SU($N$) Fermi-Hubbard Model [0.0]
  We numerically calculate the thermodynamics of the SU($N$) FHM in the two-dimensional square lattice near densities of one particle per site. We find that for temperatures above the superexchange energy, where the correlation length is short, the energy, number of on-site pairs, and kinetic energy are universal functions of $N$.
  arXiv  Detail & Related papers  (2021-08-09T16:25:33Z)
• Quantum nature of molecular vibrational quenching: Water - molecular hydrogen collisions [0.0]
  We show that excitation of the quantized rotor of the projectile is the most effective ro-vibrational quenching path of water. Rates are shown for the quenching of the first bendingmode of ortho-H2O by ortho H2, up to 500K.
  arXiv  Detail & Related papers  (2021-07-18T13:28:00Z)
• Evolution of a Non-Hermitian Quantum Single-Molecule Junction at Constant Temperature [62.997667081978825]
  We present a theory for describing non-Hermitian quantum systems embedded in constant-temperature environments. We find that the combined action of probability losses and thermal fluctuations assists quantum transport through the molecular junction.
  arXiv  Detail & Related papers  (2021-01-21T14:33:34Z)
• $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH molecule in the excited vibrational state [77.34726150561087]
  Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. We obtain the rovibrational wave functions of RaOH in the ground electronic state and excited vibrational state using the close-coupled equations derived from the adiabatic Hamiltonian.
  arXiv  Detail & Related papers  (2020-12-15T17:08:33Z)
• Hyperfine and quadrupole interactions for Dy isotopes in DyPc$_2$ molecules [77.57930329012771]
  Nuclear spin levels play an important role in understanding magnetization dynamics and implementation and control of quantum bits in lanthanide-based single-molecule magnets. We investigate the hyperfine and nuclear quadrupole interactions for $161$Dy and $163$Dy nucleus in anionic DyPc$.
  arXiv  Detail & Related papers  (2020-02-12T18:25:31Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.