A simple geometrical path towards hybrid orbitals (original) (raw)
Related papers
On the complex hybridization of orbitals of s and p type
Theor Chem Acc, 1967
Maximally valent orbitals in systems with non-ideal bond-angles
Cornell University - arXiv, 2022
2021
2020
Extremely localized molecular orbitals: theory and applications
Theoretical Chemistry Accounts, 2007
Journal of Molecular Structure: THEOCHEM, 1988
Construction of Wannier functions from localized atomiclike orbitals
Physical Review B, 2007
Localized Orbital Description of Electronic Structure
2005
Local Orbitals in Quantum Chemistry
Lecture Notes in Chemistry, 2021
The Journal of Chemical Physics, 2002
Local orbitals by minimizing powers of the orbital variance
The Journal of Chemical Physics, 2011
Topological localized molecular orbitals
Theoretica Chimica Acta, 1983
Hybrid orbitals and the runge-lenz vector
International Journal of Quantum Chemistry, 1976
Simplified box orbitals: A spatially restricted alternative to the slater-type orbitals
International Journal of Quantum Chemistry, 2014
Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
International Journal of Molecular Sciences, 2019
Use of semifloating orbitals in molecular calculations
Theoretical and Experimental Chemistry, 1987
A pairing theorem for localized molecular orbitals
Journal of Molecular Structure: THEOCHEM
Universal linear-combination-of-atomic-orbitals parameters ford-state solids
Physical Review B, 1980
Identification of hidden orbital contributions in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML">mml:mrowmml:msubmml:miLamml:mrowmml:mn0.65mml:msubmml:miSrmml:mrowmml:mn0.35mml:msub<m...
Physical Review Materials, 2021
Linear combination of hybrid orbitals: Cyclobutane as test-case
Theoretica Chimica Acta, 1974
A natural orbital functional for multiconfigurational states
The Journal of Chemical Physics, 2011
A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
Direct determination of fragment localized molecular orbitals and the orthogonality constraint
Chemical Physics Letters, 2003
Linnett's double quartet theory and localised orbitals
Journal of Molecular Structure: THEOCHEM, 1987
Generalized molecular orbital theory
Chemical Physics Letters, 1979
On the Relationship . Between Localized Molecular Orbitals and Kekule Structures *
2018
Wannier functions for one-dimensionals−poptical superlattices
Physical Review A, 2014