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

Energy Technology

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/Congresprocedure › Hoofdstuk › Academic › peer review

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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.

Originele taal-2	Engels
Titel	Modern Heterogeneous Catalysis
Subtitel	An Introduction
Redacteuren	Rutger A. van Santen
Uitgeverij	Wiley-VCH Verlag
Hoofdstuk	6
Pagina's	173-207
Aantal pagina's	35
ISBN van elektronische versie	978-3-527-33961-7
ISBN van geprinte versie	978-3-527-33961-7
DOI's	https://doi.org/10.1002/9783527810253.ch6
Status	Gepubliceerd - 24 feb 2017

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10.1002/9783527810253.ch6

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title = "Basic quantum‐chemical concepts, the chemical bond revisited",

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.",

keywords = "chemical bonding, COHP, COOP, DOS, molecules, solids, transition metals, cohesive energy, stability",

author = "\{van Santen\}, Rutger and Ionut Tranca",

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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.

KW - chemical bonding

KW - COHP

KW - COOP

KW - DOS

KW - molecules

KW - solids

KW - transition metals

KW - cohesive energy

KW - stability

U2 - 10.1002/9783527810253.ch6

DO - 10.1002/9783527810253.ch6

M3 - Chapter

SN - 978-3-527-33961-7

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BT - Modern Heterogeneous Catalysis

A2 - van Santen, Rutger A.

PB - Wiley-VCH Verlag

ER -

Basic quantum‐chemical concepts, the chemical bond revisited

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