Revealing the exotic structure of molecules in strong magnetic fields

Pemberton, Miles J; Irons, Tom J. P.; Helgaker, Trygve; Teale, Andrew M.

doi:10.1063/5.0092520

Cited by 13 publications

(13 citation statements)

References 69 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It can be seen in Table that, for all electronic structure methods, the interaction energy becomes more negative from zero field up to | B | = 0.3 B 0 , beyond which there is an apparent decrease in the magnitude of the interaction energy. However, there is a limit to how much can be interpreted from this, since the geometry of the trimer remains fixed at the zero field geometry for all field strengths; it has been seen , that, at the field strengths considered in Table , the equilibrium geometry can be significantly different to that at zero field. A more meaningful picture of the trend in interaction energy with field strength would require relaxation of the geometry to be considered, which is beyond the scope of the present study.…”

Section: Resultsmentioning

confidence: 99%

“…A simple measure to compute is the mean interaction energy (MIE) for a system of n noncovalently bound molecules, (30) Figure 9 demonstrates the change in E MIE with increasing magnetic field strength applied to a molecular cluster consisting of 103 water molecules, relative to the same quantity in the absence of the external field.…”

Section: Water In Strong Magneticmentioning

confidence: 99%

“…33−35 With the development of electronic structure packages that incorporate the nonperturbative treatment of strong magnetic fields, 36−40 it has been possible to examine the behavior of small molecules and probe the nature of molecular bonding in these conditions using a range of electronic structure methods including Hartree−Fock theory, 16,29 configuration interaction, 41 coupled-cluster theory, 20 equation of motion coupled-cluster theory, 24 and current-density functional theory. 23,26,28,30 While the focus of modeling electronic systems in strong magnetic fields has been on atoms and small molecules, many experimental studies have suggested that an external magnetic field can create a measurable change in the properties of bulk liquid structures. 42−51 to alter the properties of liquids within various industrial applications is well-documented.…”

Section: Introductionmentioning

confidence: 99%

“…In recent years, there has also been a growing interest in the behavior of electronic systems in the presence of strong magnetic fields. − Much of this has been examining the effects of magnetic fields stronger than those accessible in the laboratory but which are found to exist on the surface of white dwarf stars; , extensive study of atoms under such conditions has been essential for identifying the spectra originating from these stellar objects. − With the development of electronic structure packages that incorporate the nonperturbative treatment of strong magnetic fields, − it has been possible to examine the behavior of small molecules and probe the nature of molecular bonding in these conditions using a range of electronic structure methods including Hartree–Fock theory, , configuration interaction, coupled-cluster theory, equation of motion coupled-cluster theory, and current-density functional theory. ,,, …”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Speake

Irons

Wibowo

et al. 2022

J. Chem. Theory Comput.

Self Cite

View full text Add to dashboard Cite

An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree−Fock, current-density-functional theory, Møller−Plesset perturbation theory, and coupled-cluster levels using London atomic orbitals. For systems consisting of discrete molecular subunits, calculations using London atomic orbitals can be performed in a computationally tractable manner for systems beyond the reach of conventional calculations, even those accelerated by resolution-of-the-identity or Cholesky decomposition methods. To assess the applicability of the approach, applications to water clusters are presented, showing how strong magnetic fields enhance binding within the clusters. However, our calculations suggest that, contrary to previous suggestions in the literature, this enhanced binding may not be directly attributable to strengthening of hydrogen bonding. Instead, these results suggest that this arises for larger field strengths as a response of the system to the presence of the external field, which induces a charge density build up between the monomer units. The approach is embarrassingly parallel and its computational tractability is demonstrated for clusters of up to 103 water molecules in triple-ζ basis sets, which would correspond to conventional calculations with more than 12 000 basis functions.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Water In Strong Magneticmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Speake

Irons

Wibowo

et al. 2022

J. Chem. Theory Comput.

Self Cite

View full text Add to dashboard Cite

show abstract

On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities

2023

View full text Add to dashboard Cite

In the computation of molecular dynamic magnetizabilities and magnetic dipole moments, three different reference points are required: (i) origin of coordinate system, (ii) origin of vector potential A, and (iii) origin of multipole expansion. This study shows that methods relying on continuous translation of origin of the current density bold-italicIbold-italicBbold-italicrωt induced by optical magnetic fields provide an effective solution to the problem of choices (i) and (ii), in that they yield origin independent bold-italicIbold-italicB within the algebraic approximation, for any basis set. Frequency‐dependent magnetizabilities are also invariant with respect to (iii), as a consequence of symmetry, for a number of molecular point groups. In molecules of lower symmetries, computed magnetizabilities depend on origin of the multipole expansion. Large basis set computations carried out for water, ammonia, methane, ethane, ethylene, boranylborane, and hydroxilamine, at the DFT level, have been reported to document these statements. A comparison is made for results obtained within the conventional common origin approach for static magnetic field. Sum rules for invariance of computed properties are discussed. Representations of streamlines and stagnation graphs of dynamical current density vector field induced in the water molecule by monochromatic waves of four frequencies are displayed.

show abstract