Zobrazeno 1 - 10
of 74
pro vyhledávání: '"Eric D. Glendening"'
Autor:
Eric D. Glendening, Frank Weinhold
Publikováno v:
Molecules, Vol 26, Iss 14, p 4110 (2021)
We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling’s qualitative conceptions of directional hybridization and resonance del
Externí odkaz:
https://doaj.org/article/7735860131184713a355cb74c77a95d3
Autor:
Arthur M. Halpern, Eric D. Glendening
Publikováno v:
Journal of Chemical Education.
Publikováno v:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2430555588e121a5a683d69c039b225d
https://doi.org/10.1016/b978-0-12-821978-2.00077-5
https://doi.org/10.1016/b978-0-12-821978-2.00077-5
Publikováno v:
The Journal of Physical Chemistry A. 125:5335-5345
Accurate Pt-An bond dissociation enthalpies (BDEs) for PtAnOn+ (An = U, Np, Pu and n = 0-2) and the corresponding enthalpies for the Pt + OAnOn+ substitution reactions have been studied for the first time using an accurate composite coupled cluster a
Publikováno v:
Inorganic Chemistry. 59:4753-4763
Thermochemical and spectroscopic properties for actinyl complexes involving UO22+/1+/0 and NpO22+/1+/0 with N2 and CO, together with the UO2-O2, UO2+-O2, and UO2+-NO complexes, have been studied for the first time using an accurate composite coupled
Publikováno v:
The journal of physical chemistry. A. 125(24)
Accurate Pt-An bond dissociation enthalpies (BDEs) for PtAnO
Publikováno v:
Journal of Computational Chemistry. 40:2028-2035
We describe the formal algorithm and numerical applications of a novel convex quadratic programming (QP) strategy for performing the variational minimization that underlies natural resonance theory (NRT). The QP algorithm vastly improves the numerica
Publikováno v:
Journal of the American Chemical Society. 141:4156-4166
What is now called "resonance theory" has a long and conflicted history. We first sketch the early roots of resonance theory, its heritage of diverse physics and chemistry conceptions, and its subsequent rise to reigning chemical bonding paradigm of
Autor:
Eric D. Glendening, Frank Weinhold
Publikováno v:
Journal of Chemical Theory and Computation. 15:916-921
We describe a practical algorithm for calculating NBO-based "resonance natural bond orbitals" (RNBOs) that can accurately describe the localized bond shifts of a reactive chemical process. Unlike conventional NBOs, the RNBOs bear no fixed relationshi
Publikováno v:
Physical Chemistry Chemical Physics. 21:7953-7964
Gas phase actinyl cation–cation interactions (CCIs) were studied by an accurate composite coupled cluster thermochemical approach for the first time. A number of CCI dimers were constructed from the monomers UO22+, UO2+, NpO22+, NpO2+, PuO2+, and A