Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes
R Dohmen, S Arnold, J Garrett… - The Journal of …, 2025 - ACS Publications
Rotational spectroscopy is an excellent tool for structure determination, which can provide
additional insights into local electronic structure by investigating the hyperfine pattern due to …
additional insights into local electronic structure by investigating the hyperfine pattern due to …
Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism
In this work, we present the electric field gradient (EFG) given by the linear response
elimination of the small component (LRESC) scheme up to the 1/c 4 order (c is the speed of …
elimination of the small component (LRESC) scheme up to the 1/c 4 order (c is the speed of …
Weak hydrogen bonding to halogens and chirality communication in propanols: Raman and microwave spectroscopy benchmark theory
Constitutional and conformational isomers of bromopropanol are vibrationally and
rotationally characterised with parallels drawn to the structural chlorine analogues. A …
rotationally characterised with parallels drawn to the structural chlorine analogues. A …
New findings from old data: A semi-experimental value for the eQq of the nitrogen atom
P Pinacho, DA Obenchain, M Schnell - The Journal of Chemical …, 2020 - pubs.aip.org
Nuclear quadrupole coupling arises from the interaction of the nuclear quadrupole moment
with the electric field gradient. Thus, it is associated with electron occupancy and the …
with the electric field gradient. Thus, it is associated with electron occupancy and the …
Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH)(CO)(NO)
Parity-violating differences in rotational constants of a chiral 5d transition metal complex, that
was previously experimentally well-characterised by broad-band microwave spectroscopy …
was previously experimentally well-characterised by broad-band microwave spectroscopy …
Quasi-relativistic approach to analytical gradients of parity violating potentials
An analytic gradient approach for the computation of derivatives of parity-violating (PV)
potentials with respect to displacements of the nuclei in chiral molecules is described and …
potentials with respect to displacements of the nuclei in chiral molecules is described and …