Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol (open access)

Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol

Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date: April 14, 2015
Creator: Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
System: The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules (open access)

Multireference Character for 4D Transition Metal-Containing Molecules

This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date: October 14, 2015
Creator: Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
System: The UNT Digital Library