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2022
This chapter focuses on the valence-bond theory. The language introduced by valence-bond theory is used throughout chemistry, especially in the description of the properties and reactions of organic compounds. The chapter elaborates on the concept of σ and π bonds, promotion, and hybridization. It also highlights the significance of resonance that acts
Peter Atkins +2 more
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This chapter focuses on the valence-bond theory. The language introduced by valence-bond theory is used throughout chemistry, especially in the description of the properties and reactions of organic compounds. The chapter elaborates on the concept of σ and π bonds, promotion, and hybridization. It also highlights the significance of resonance that acts
Peter Atkins +2 more
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2023
This chapter explains valence bond (VB) theory. In VB theory, a bond is regarded as forming when an electron in an atomic orbital on one atom pairs its spin with that of an electron in an atomic orbital on another atom. To understand why this pairing leads to bonding, the chapter examines the wavefunction for the two electrons that form the bond.
Peter Atkins +3 more
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This chapter explains valence bond (VB) theory. In VB theory, a bond is regarded as forming when an electron in an atomic orbital on one atom pairs its spin with that of an electron in an atomic orbital on another atom. To understand why this pairing leads to bonding, the chapter examines the wavefunction for the two electrons that form the bond.
Peter Atkins +3 more
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Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory
The Journal of Physical Chemistry A, 2009A post-VBSCF method, called valence bond second-order perturbation theory (VBPT2), is developed in this paper and is shown to be (i) economical and (ii) at par with more sophisticated VB and MO-based methods. The VBPT2 method starts with VBSCF using a minimal structure set. Subsequently, the Møller-Plesset (MP) partition of the zeroth-order Hamiltonian
Chen, Zhenhua +4 more
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2013
Contents Diatomic molecules 202 The basic formalism 202 Brief illustration 22.1: A valence-bond wavefunction 202 Resonance 203 Brief illustration 22.2: Resonance hybrids 204 Polyatomic molecules 204 Brief ...
Peter Atkins +2 more
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Contents Diatomic molecules 202 The basic formalism 202 Brief illustration 22.1: A valence-bond wavefunction 202 Resonance 203 Brief illustration 22.2: Resonance hybrids 204 Polyatomic molecules 204 Brief ...
Peter Atkins +2 more
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Chemical Society Reviews, 1997
The spin-coupled (SC) theory of molecular electronic structure is introduced as the modern development of classical valence bond (VB) theory. Various important aspects of the SC wave function are described. Attention is particularly focused on the construction and properties of different sets of N-electron spin function in different spin bases, such as
Gerratt, J +3 more
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The spin-coupled (SC) theory of molecular electronic structure is introduced as the modern development of classical valence bond (VB) theory. Various important aspects of the SC wave function are described. Attention is particularly focused on the construction and properties of different sets of N-electron spin function in different spin bases, such as
Gerratt, J +3 more
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2016
This chapter discusses the procedure for writing wavefunction for a shared electron pair and it gives an account for the structures of a wide variety of molecules. It explains how the valence bond theory (VB theory) introduces the concepts of σ bonds, π bonds, promotion, and hybridization.
Peter Atkins +2 more
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This chapter discusses the procedure for writing wavefunction for a shared electron pair and it gives an account for the structures of a wide variety of molecules. It explains how the valence bond theory (VB theory) introduces the concepts of σ bonds, π bonds, promotion, and hybridization.
Peter Atkins +2 more
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Physical Review A, 1986
We demonstrate that the equations presented by Leasure and Balint-Kurti are a reformulation of prior results.
, Raimondi, , Gerratt, , Cooper
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We demonstrate that the equations presented by Leasure and Balint-Kurti are a reformulation of prior results.
, Raimondi, , Gerratt, , Cooper
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Seniority Number in Valence Bond Theory
Journal of Chemical Theory and Computation, 2015In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules.
Zhenhua, Chen, Chen, Zhou, Wei, Wu
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Qualitative Valence Bond Theory
1982Much of the current popularity enjoyed by MO theory, at least in organic chemistry, is due to a preparatory phase which accomplished several things. First, it familiarized many chemists, including the principal author, with basic MO theoretical methodology. Second, it demonstrated that simple concepts can be extracted from simple equations. In addition,
N. D. Epiotis, J. R. Larson, H. L. Eaton
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2013
This chapter shows that a unified concept of a chemical bond can be derived from a theoretical picture of the atom in which the Coulomb forces are described using the electric field rather than the electric potential. The localized chemical bond and its valence arises naturally from this picture, allowing the theorems of electrostatics to be used to ...
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This chapter shows that a unified concept of a chemical bond can be derived from a theoretical picture of the atom in which the Coulomb forces are described using the electric field rather than the electric potential. The localized chemical bond and its valence arises naturally from this picture, allowing the theorems of electrostatics to be used to ...
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