Browsing by Subject "transition metals"
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Item Seyfried Lab Data: Geochemical Analyses of Lost City Vent Fluids (collected 2008; analyzed 2022) and experimental fluids from lherzolite alteration experiments (2022)(2024-06-27) Evans, Guy N; gevans@umn.edu; Evans, Guy; University of Minnesota Aqueous Geochemistry LabThis data set contains chemical analyses of vent fluids collected from Lost City Hydrothermal Field (LCHF) using isobaric gat tight samples in 2008 (cruise KNOX18RR). Analyses of acidified archived samples stored at University of Minnesota were conducted in 2022 with a focus on nutrient transition metal concentrations. An analysis of contemporaneous seawater local to LCHF is also included. This data set also includes chemical analyses of experimental fluid samples obtained from a hydrothermal lherzolite alteration experiment performed at the University of Minnesota in Spring, 2022. 45 g spinel lherzolite from Damaping, Hebei, China (LDMP) was reacted with aqueous solution containing Na = 410 mmol/kg, Ca = 45 mmol/kg, Cl = 500 mmol/kg at 300 degrees C, 500 bar an initial water:rock mass ratio of 1:1.Item A Study of Metal-Metal Bonds and Multiconfiguration Pair-Density Functional Theory(2017-07) Carlson, RebeccaThe electronic structure and properties of various homo- and hetero-bimetallic complexes, which are relevant for small molecule activation, are discussed based on experimental and computational methods, including wave function theory and density functional theory. Due to their multiconfigurational nature, the theoretical challenges associated with transition metal complexes are also analyzed. A new method, Multiconfiguration Pair-Density Functional Theory (MC-PDFT), that is able to combine a multiconfigurational wave function with a density functional is introduced as a new way to treat these multiconfigurational systems and results on a wide variety of systems show, in general, good agreement with CASPT2. One of the fundamental quantities in MC-PDFT is the on-top pair density. An analytic solution of the on-top pair density is presented for H2 and as well as its relevance in understanding bond breaking.