The Molecular Education and Research Consortium in Undergraduate
Computational Chemistry (MERCURY) has supported a diverse group of
faculty and students for over 20 years by providing computational
resources as well as networking opportunities and professional support.
The consortium comprises 38 faculty (42% women) at 34 different institutions,
who have trained nearly 900 undergraduate students, more than two-thirds
of whom identify as women and one-quarter identify as students of
color. MERCURY provides a model for the support necessary for faculty
to achieve professional advancement and career satisfaction. The range
of experiences and expertise of the consortium members provides excellent
networking opportunities that allow MERCURY faculty to support each
other’s teaching, research, and service needs, including generating
meaningful scientific advancements and outcomes with undergraduate
researchers as well as being leaders at the departmental, institutional,
and national levels. While all MERCURY faculty benefit from these
supports, the disproportionate number of women in the consortium,
relative to their representation in computational sciences generally,
produces a sizable impact on advancing women in the computational
sciences. In this report, the women of MERCURY share how the consortium
has benefited their careers and the careers of their students.
This work systematically examines the interactions of alkali metal cations and their isoelectronic halide counterparts with up to six solvating Ar atoms (M + Ar n and X − Ar n , where M = Li, Na, K, and Rb; X = H, F, Cl, and Br; and n = 1−6) via full geometry optimizations with the MP2 method and robust, correlation-consistent quadruple-ζ (QZ) basis sets. 116 unique M + Ar n and X − Ar n stationary points have been characterized on the MP2/QZ potential energy surface. To the best of our knowledge, approximately two dozen of these stationary points have been reported here for the first time. Some of these new structures are either the lowest-energy stationary point for a particular cluster or energetically competitive with it. The CCSD(T) method was employed to perform additional single-point energy computations upon all MP2/QZ-optimized structures using the same basis set. CCSD(T)/QZ results indicate that internally solvated structures with the ion at/near the geometric center of the cluster have appreciably higher energies than those placing the ion on the periphery. While this study extends the prior investigations of M + Ar n clusters found within the literature, it notably provides one of the first thorough characterizations of and comparisons to the corresponding negatively charged X − Ar n clusters.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.