Spin-Coupled Generalized Valence Bond Theory: New Perspect i ves on the Electronic Structure of Molecules and Chemical Bonds

TH Dunning Jr, LT Xu, DL Cooper… - The Journal of …, 2021 - ACS Publications
Spin-Coupled Generalized Valence Bond (SCGVB) theory provides the foundation for a
comprehensive theory of the electronic structure of molecules. SCGVB theory offers a …

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 …

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2

TY Takeshita, BA Lindquist… - The Journal of Physical …, 2015 - ACS Publications
There are many well-known differences in the physical and chemical properties of ozone
(O3) and sulfur dioxide (SO2). O3 has longer and weaker bonds than O2, whereas SO2 has …

Formation of potential interstellar noble gas molecules in gas and adsorbed phases

GT Filipek, RC Fortenberry - ACS omega, 2016 - ACS Publications
The discovery of naturally occurring ArH+ in various regions of the interstellar medium has
shown the need for more understanding of the reactions that lead to covalently bonded …

Beyond Molecular Orbital Theory: The Impact of Generalized Valence Bond Theory in Molecular Science

TH Dunning, P Jeffrey Hay - … , and Biochemistry: From Bold Initiatives to the …, 2021 - Springer
The generalized valence bond (GVB) method was developed by William A. Goddard III in
the latter half of the 1960s. The GVB wavefunction addresses the most serious deficiencies …

Computational and experimental evaluation of peroxide oxidants for amine–peroxide redox polymerization

CB Musgrave III, K Kim, NR Singstock… - …, 2020 - ACS Publications
Amine–peroxide redox polymerization (APRP) is the prevalent method for producing radical-
based polymers in the many industrial and medical applications where light or heat …

The rovibrational nature of cis-and trans-HNNS: A possible nitrogen molecule progenitor

RC Fortenberry - The Journal of Chemical Physics, 2016 - pubs.aip.org
The HNNS radical has been promoted recently as a viable intermediate in the interstellar
creation of the spectroscopically elusive nitrogen molecule. Any confirmation of this pathway …

NeON+: An Atom and a Molecule

RC Fortenberry, SR Gwaltney - ACS Earth and Space Chemistry, 2018 - ACS Publications
The NeON+ molecule is stable with a Ne+ NO+ dissociation energy of 0.90 kcal/mol. While
this is small, the two vibrational modes that include the neon atom are less than this barrier …

Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride

TY Takeshita, TH Dunning Jr - The Journal of Physical Chemistry …, 2016 - ACS Publications
In a previous paper in this series, we discussed the formation of recoupled pair bonds in the
a 4Σ–states of CF and SF in which the recoupling process was essentially complete at the …

Generalized Valence Bond Description of Chalcogen–Nitrogen Compounds. III. Why the NO–OH and NS–OH Bonds Are So Different

TY Takeshita, TH Dunning Jr - The Journal of Physical Chemistry …, 2016 - ACS Publications
Crabtree et al. recently reported the microwave spectrum of nitrosyl-O-hydroxide (trans-
NOOH), an isomer of nitrous acid, and found that this molecule has the longest O–O bond …