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 …
comprehensive theory of the electronic structure of molecules. SCGVB theory offers a …
Ozone and other 1, 3-dipoles: Toward a quantitative measure of diradical character
B Braïda, SE Galembeck… - Journal of Chemical Theory …, 2017 - ACS Publications
Ozone and its sulfur-substituted isomers are studied by means of the Breathing Orbital
Valence Bond ab initio method, with the objective of estimating their controversial diradical …
Valence Bond ab initio method, with the objective of estimating their controversial diradical …
From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
OB Beletsan, I Gordiy, SS Lunkov, MA Kalinin… - Physical Chemistry …, 2024 - pubs.rsc.org
Isocyanates play an essential role in modern manufacturing processes, especially in
polyurethane production. There are numerous synthesis strategies for isocyanates both …
polyurethane production. There are numerous synthesis strategies for isocyanates both …
Ionization Energies and Dyson Orbitals of the Iso-electronic SO2, O3, and S3 Molecules from Electron Propagator Calculations
F Pawłowski, JV Ortiz - The Journal of Physical Chemistry A, 2021 - ACS Publications
Adiabatic and vertical ionization energies corresponding to the X̃ A 1 2, Ã B 2 2, and B̃ A 2 2
final states of SO2+, O3+, and S3+ have been calculated with a variety of electron …
final states of SO2+, O3+, and S3+ have been calculated with a variety of electron …
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 …
the latter half of the 1960s. The GVB wavefunction addresses the most serious deficiencies …
Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices
DL Cooper, FE Penotti, R Ponec - Computational and Theoretical …, 2017 - Elsevier
Abstract Domain-averaged Fermi hole analysis is carried out for the ground state of O 3 at its
equilibrium geometry using a complete-active-space self-consistent field CASSCF (18, 14) …
equilibrium geometry using a complete-active-space self-consistent field CASSCF (18, 14) …
Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules
T Dunning, D Cooper, L Xu, P Karadakov - 2022 - chemrxiv.org
This chapter outlines the basic elements of Spin-Coupled Generalized Valence Bond
(SCGVB) theory, including the structure of the SCGVB wavefunction as well as its …
(SCGVB) theory, including the structure of the SCGVB wavefunction as well as its …
One perverted rearrangement: a detailed quantum-chemical study of Thiemann-type SO2-mediated conversion of nitrile oxide into isocyanate
OB Beletsan, I Gordiy, SS Lunkov, MA Kalinin… - 2023 - chemrxiv.org
Isocyanates play an essential role in modern manufacturing processes, especially in
polyurethane production. There are numerous synthesis strategies for isocyanates both in …
polyurethane production. There are numerous synthesis strategies for isocyanates both in …
Valence Bond Theory with XMVB
The purpose of this section is to introduce to a complete beginner, as briefly and as
didactically as possible, the very basic elements of nonorthogonal Valence Bond (VB) theorythatarenecessarytogothroughtheexa …
didactically as possible, the very basic elements of nonorthogonal Valence Bond (VB) theorythatarenecessarytogothroughtheexa …
Some ab initio thoughts on the bonding in O3H
A Kalemos - Molecular Physics, 2021 - Taylor & Francis
We study the ground X~ 2 A′′ state of O3H (= OaObOcH) with single (RCCSD (T)) and
multi (MRCI) reference correlation methods in order to shed some light on its bonding …
multi (MRCI) reference correlation methods in order to shed some light on its bonding …