56 research outputs found
Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy
Intermolecular halogen bonding in complexes of phosphine and dihalogens has been
theoretically investigated using explicitly correlated coupled cluster methods and symmetry
adapted perturbation theory. The complexes H3P· · · ClF, H3P· · · BrF and H3P· · ·IF
are demonstrated to possess unusually strong interactions that are accompanied by an
increase in the induction component of the interaction energy and significant elongation
of the X–Y halogen distance on complex formation. The combination of these factors
is indicative of Mulliken inner complexes and criteria for identifying this classification
are further developed. The importance of choosing an electronic structure method that
describes both dispersion and longer range interactions is demonstrated, along with the
need to account for the change in geometry on complexation formation via relaxation
energy and overall stabilisation energies
Broadband velocity modulation spectroscopy of HfF^+: towards a measurement of the electron electric dipole moment
Precision spectroscopy of trapped HfF^+ will be used in a search for the
permanent electric dipole moment of the electron (eEDM). While this dipole
moment has yet to be observed, various extensions to the standard model of
particle physics (such as supersymmetry) predict values that are close to the
current limit. We present extensive survey spectroscopy of 19 bands covering
nearly 5000 cm^(-1) using both frequency-comb and single-frequency laser
velocity-modulation spectroscopy. We obtain high-precision rovibrational
constants for eight electronic states including those that will be necessary
for state preparation and readout in an actual eEDM experiment.Comment: 13 pages, 7 figures, 3 table
Bias-induced conductance switching in single molecule junctions containing a redox-active transition metal complex
The interaction of electron donors and acceptors
This paper reviews some aspects of the theory of the interaction of electron donors and acceptors, with particular reference to 1 : 1 interactions in solution, and also seeks to clarify and broaden some current viewpoints and applications of the theory(1
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