Basic quantum‐chemical concepts, the chemical bond revisited

Rutger van Santen; Ionut Tranca

doi:10.1002/9783527810253.ch6

Basic quantum‐chemical concepts, the chemical bond revisited

Rutger van Santen, Ionut Tranca

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Abstract

Quantum‐chemical functions as Partial density of States and Crystal orbital Hamiltonian population are introduced. They are essential to understand the electronic nature of the chemical bond. The electronic structure of diatomic molecules and solid state materials, mainly the transition metals will be discussed. As an illustration the relation between transition metal structure and valence electron distribution is presented.

Original language	English
Title of host publication	Modern Heterogeneous Catalysis
Subtitle of host publication	An Introduction
Editors	Rutger A. van Santen
Publisher	Wiley-VCH Verlag
Chapter	6
Pages	173-207
Number of pages	35
ISBN (Electronic)	978-3-527-33961-7
ISBN (Print)	978-3-527-33961-7
DOIs	https://doi.org/10.1002/9783527810253.ch6
Publication status	Published - 24 Feb 2017

Keywords

chemical bonding
COHP
COOP
DOS
molecules
solids
transition metals
cohesive energy
stability

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10.1002/9783527810253.ch6

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abstract = "Quantum‐chemical functions as Partial density of States and Crystal orbital Hamiltonian population are introduced. They are essential to understand the electronic nature of the chemical bond. The electronic structure of diatomic molecules and solid state materials, mainly the transition metals will be discussed. As an illustration the relation between transition metal structure and valence electron distribution is presented.",

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AU - Tranca, Ionut

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AB - Quantum‐chemical functions as Partial density of States and Crystal orbital Hamiltonian population are introduced. They are essential to understand the electronic nature of the chemical bond. The electronic structure of diatomic molecules and solid state materials, mainly the transition metals will be discussed. As an illustration the relation between transition metal structure and valence electron distribution is presented.

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KW - COHP

KW - COOP

KW - DOS

KW - molecules

KW - solids

KW - transition metals

KW - cohesive energy

KW - stability

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DO - 10.1002/9783527810253.ch6

M3 - Chapter

SN - 978-3-527-33961-7

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EP - 207

BT - Modern Heterogeneous Catalysis

A2 - van Santen, Rutger A.

PB - Wiley-VCH Verlag

ER -

Basic quantum‐chemical concepts, the chemical bond revisited

Abstract

Keywords

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