Density functional study of the conformers of Co4‐based single‐molecule magnet

We present a detailed density functional theory‐based investigation on the geometry and electronic structure of the [Co₄(hmp)₄(MeOH)₄Cl₄] molecule. It is experimentally found to behave as a molecular magnet. The all‐electron electronic structure calculations and geometry optimization of the 88‐atom molecule were carried out within the generalized gradient approximation to the exchange correlation energy. We also study the electronic structures and geometries of a few low‐lying conformers of this molecule. It is found that the magnetic anisotropy energy is highly sensitive to the geometric structure of the molecule. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 324–331, 2003     

Causal loop diagrams as a de-escalation technique

Escalation of commitment, the tendency of decision makers to keep on investing in losing courses of action, has been shown to be a costly decision bias that affects many areas of decision making. Even though escalation is a widely studied phenomenon, there has been comparatively little research on how to avoid this bias. The present study focuses on de-escalation of commitment and proposes that causal loop diagrams (CLDs) can help to decrease escalating commitment to a failing course of action. By means of an experiment, this study shows that using a CLD decreases escalation tendencies.     

Properties of the TDAE Molecule Within Density-Functional Theory

Density-functional-based methodologies have been used to calculate the geometric, electronic, and vibrational properties of the TDAE molecule. The molecule has a low first-ionization energy but, in contrast to alkali atoms, releases the electron without appreciably changing the effective molecular size. In addition to ionization energies and geometries we present the vibrational spectrum of the molecule and determine the infrared (IR) and Raman intensities as well. A discussion of some of the energetics that impact the ionicity and subsequent magnetism of TDAE–C₆₀ is presented. Further, we identify one Raman active mode, at 1682 cm^–1, which is particularly interesting since it may be used to probe the TDAE charge state experimentally.