3,505 research outputs found
EXPLORING THE HYPERFINE STRUCTURE OF MOLECULAR HYDROGEN INTERACTING WITH SMALL AROMATIC SYSTEMS THROUGH ROTATIONAL SPECTROSCOPY
No full text
Benchmarking the quadrupolar coupling tensor for chlorine to probe weak-bonding interactions
No full textRotational spectroscopy relies on quantum chemical calculations to interpret hyperfine splitting.Rotational spectroscopy relies on quantum chemical calculations to interpret observed spectra. Among the most challenging molecules to assign are those with additional angular momenta coupling to the rotation, contributing to the complexity of the spectrum. This benchmark study of computational methods commonly used by rotational spectroscopists targets the nuclear quadrupole coupling constants of chlorine containing molecules and the geometry of its complexes and clusters. For each method, the quality of both structural and electronic parameter predictions is compared with the experimental values. Ab initio methods are found to perform best overall in predicting both the geometry of the complexes and the coupling constants of chlorine with moderate computational cost. This cost can be reduced by combining these methods with density functional theory structure optimization, which still yields adequate predictions. This work constitutes a first step in expanding Bailey's quadrupole coupling data set to encompass molecular clusters. [W. C. Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous State Molecule, 2019, https://nqcc.wcbailey.net/]Deutsche Forschungsgemeinschaft https://doi.org/10.13039/50110000165
Data for "Investigation of Nuclear Hyperfine Coupling in H2 Heterodimers Using Rotational Spectroscopy"
No full textRaw experimental data of rotational transitions, quantumchemical calculation results, assignments, line lists and structural fits of hydrogen weakly bound to 2-fluorobenzaldehyde, 3-fluorobenzaldehyde, 4-fluorobenzaldehyde, 4-chlorobenzadehyde and phenylboronic acid pinacol ester. The dataset provides broadband and high resolution cavity rotational spectra. Additional fitting data on treatment of the ortho and para hydrogen complexes is provided
Happy Hour with Robin Sacks
No full textRobin Sacks is the author of Get Off My Bus!: How to Get Clarity, Get in the Driver\u27s Seat, and Get Moving in Your Life! Introduction by Kristen Kuhlman, LSW, LHNA, MBA/HCM DHA Candidate
Public management : Reinventing Government: a symposium. by Robin Butler
No full texttag=1 data=Public management : Reinventing Government: a symposium. by Robin Butler
tag=2 data=Butler, Robin
tag=3 data=Public Administration,
tag=4 data=72
tag=5 data=2
tag=6 data=Summer 1994
tag=7 data=263-270.
tag=8 data=MANAGEMENT%PUBLIC SERVICE
tag=10 data=The author indicates how the major themes of the book [Reinventing Government] can be seen to correspond with many of the recent management initiatives in UK government.
tag=11 data=1994/6/8
tag=12 data=94/0490
tag=13 data=CABThe author indicates how the major themes of the book [Reinventing Government] can be seen to correspond with many of the recent management initiatives in UK government
Robin Becker, 16th Annual ODU Literary Festival
No full textRobin Becker is the author of Giacometti’s Dog, published in 1990 by the University of Pittsburgh Press. Her previous books are Backtalk and Personal Effects, both published by Alice James Books She has received fellowships in poetry from the Massachusetts Artists Foundation and the National Endowment for the Arts. Her poems appear in many journals including Agni, The American Poetry Review, The Kenyon Review, and Ploughshares. She has published book reviews in Belles Lettres, The Boston Globe, The Boston Review, Prairie Schooner and The Women’s Review of Books She teaches in the Program in Writing and Humanistic Studies at Massachusetts Institute of Technology. This year she is Visiting Poet at Pennsylvania State University. Robin Becker serves as Poetry Editor for The Women’s Review of Books and as a member of the board of directors of Associated Writing Programs
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