T
Thorn H. Dunning
Researcher at Argonne National Laboratory
Publications - 8
Citations - 27053
Thorn H. Dunning is an academic researcher from Argonne National Laboratory. The author has contributed to research in topics: Excited state & Ab initio. The author has an hindex of 7, co-authored 7 publications receiving 24830 citations.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl
TL;DR: In this paper, the potential energy surface for the reaction Cl+HCl was predicted by using a rotated Morse-oscillator spline fit for collinear geometries plus an analytic bend potential.
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Theoretical studies of the O+H2 reaction
TL;DR: In this paper, theoretical calculations of the potential energy surfaces and rates of reaction of the O+H2 reactions are presented, and the AIP (AIP) algorithm is used to calculate the energy surfaces.
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The electronic structure of vanadium carbide, VC.
TL;DR: All the states examined in this work are relatively strongly bound and show significant charge transfer from V to C, and the binding energy of the X 2Delta state is estimated to be 95.3 kcal/mol in good agreement with the experimental value.
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First principles investigation of chromium carbide, CrC
TL;DR: The electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, is investigated using standard multireference configuration interaction methods and high quality basis sets, reporting potential curves, binding energies, and a number of spectroscopic parameters.