Do diradicals behave like radicals?
This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …
monoradicals. In the first part of the review, we delineate the electronic structure of a …
Reply to the 'Comment on “The oxidation state in low-valent beryllium and magnesium compounds”'by S. Pan and G. Frenking, Chem. Sci., 2022, 13
A recent article by Pan and Frenking challenges our assignment of the oxidation state of low
valent group 2 compounds. With this reply, we show that our assignment of Be (+ 2) and Mg …
valent group 2 compounds. With this reply, we show that our assignment of Be (+ 2) and Mg …
Chemical bonding analysis of excited states using the adaptive natural density partitioning method
NV Tkachenko, AI Boldyrev - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
A novel approach to chemical bond analysis for excited states has been developed. Using
an extended adaptive natural density partitioning method (AdNDP) as implemented in …
an extended adaptive natural density partitioning method (AdNDP) as implemented in …
Assessing the accuracy of new geminal-based approaches
We present a systematic theoretical study on the dissociation of diatomic molecules and
their spectroscopic constants using our recently presented geminal-based wave function …
their spectroscopic constants using our recently presented geminal-based wave function …
The Chemical Bond in C2
M Hermann, G Frenking - Chemistry–A European Journal, 2016 - Wiley Online Library
Quantum chemical calculations using the complete active space of the valence orbitals have
been carried out for HnCCHn (n= 0–3) and N2. The quadratic force constants and the …
been carried out for HnCCHn (n= 0–3) and N2. The quadratic force constants and the …
The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum
D Danovich, PC Hiberty, W Wu… - … –A European Journal, 2014 - Wiley Online Library
Does, or doesn't C2 break the glass ceiling of triple bonding? This work provides an
overview on the bonding conundrum in C2 and on the recent discussions regarding our …
overview on the bonding conundrum in C2 and on the recent discussions regarding our …
Linearized coupled cluster correction on the antisymmetric product of 1-reference orbital geminals
K Boguslawski, PW Ayers - Journal of Chemical Theory and …, 2015 - ACS Publications
We present a linearized coupled cluster (LCC) correction based on a reference state of the
antisymmetric product of 1-reference orbital geminals (AP1roG). In our LCC ansatz, the …
antisymmetric product of 1-reference orbital geminals (AP1roG). In our LCC ansatz, the …
The Quadruple Bonding in C2 Reproduces the Properties of the Molecule
Ever since Lewis depicted the triple bond for acetylene, triple bonding has been considered
as the highest limit of multiple bonding for main elements. Here we show that C2 is bonded …
as the highest limit of multiple bonding for main elements. Here we show that C2 is bonded …
Insights into the electronic structure of molecules from generalized valence bond theory
TH Dunning Jr, LT Xu, TY Takeshita… - The Journal of …, 2016 - ACS Publications
In this article we describe the unique insights into the electronic structure of molecules
provided by generalized valence bond (GVB) theory. We consider selected prototypical …
provided by generalized valence bond (GVB) theory. We consider selected prototypical …
The Bond Order of C2 from a Strictly N‐Representable Natural Orbital Energy Functional Perspective
The bond order of the ground electronic state of the carbon dimer has been analyzed in the
light of natural orbital functional theory calculations carried out with an approximate, albeit …
light of natural orbital functional theory calculations carried out with an approximate, albeit …