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Molecular orbital calculations on heteronuclear diatomic molecules, hybridization, and estimation of net atomic charges from calculated electron densities

Arne Haaland

in Molecules and Models: The molecular structures of main group element compounds

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199235353
eISBN:
9780191715594
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199235353.003.0008
Subject:
Physics, Condensed Matter Physics / Materials

This chapter demonstrates how the molecular orbital model may be applied to a heteronuclear diatomic molecule using the lithium hydride molecule (LiH). Simple, so-called Hückel calculations may be ... More


The Electronic Structure of Atoms

Wai-Kee Li, Gong-Du Zhou, and Thomas Chung Wai Mak

in Advanced Structural Inorganic Chemistry

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199216949
eISBN:
9780191711992
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199216949.003.0002
Subject:
Physics, Crystallography

This chapter starts off with an in-depth discussion on the angular and radial functions of the hydrogenic orbitals. Then the ground 1s 2 and the excited 1s ... More


Atomic properties: one-electron atoms

Arne Haaland

in Molecules and Models: The molecular structures of main group element compounds

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199235353
eISBN:
9780191715594
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199235353.003.0001
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses the application of quantum mechanics to the description of hydrogen and other one-electron atoms. The variation of ionization energy and atomic size with nuclear charge or ... More


Quantum chemistry

ANGELO GAVEZZOTTI

in Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids

Published in print:
2006
Published Online:
January 2010
ISBN:
9780198570806
eISBN:
9780191718779
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570806.003.0003
Subject:
Physics, Atomic, Laser, and Optical Physics

In the early decades of the 20th century, a large and convincing body of experimental evidence pointed to the fact that atomic particles share some properties of massive bodies and some properties of ... More


Atomic properties: two-electron atoms

Arne Haaland

in Molecules and Models: The molecular structures of main group element compounds

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199235353
eISBN:
9780191715594
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199235353.003.0002
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses the application of quantum mechanics to helium and other two-electron atoms. The use of the wavefunction to calculate probability densities is described. The atomic orbital ... More


Periodic systems: Crystal orbitals and lattice dynamics

ANGELO GAVEZZOTTI

in Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids

Published in print:
2006
Published Online:
January 2010
ISBN:
9780198570806
eISBN:
9780191718779
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570806.003.0006
Subject:
Physics, Atomic, Laser, and Optical Physics

A molecular crystal is an array of molecular objects related by symmetry operations, including pure translation: a system endowed by periodic translational symmetry. This chapter considers atomic ... More


Atomic Orbitals

Wai-Kee Li, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak

in Problems in Structural Inorganic Chemistry

Published in print:
2012
Published Online:
December 2013
ISBN:
9780199658497
eISBN:
9780191775055
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199658497.003.0002
Subject:
Physics, Crystallography, Condensed Matter Physics / Materials

This chapter presents twenty-eight problems covering the subject of atomic orbitals, along with the corresponding solutions.


Problems in Structural Inorganic Chemistry

Wai-Kee Li, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak

Published in print:
2012
Published Online:
December 2013
ISBN:
9780199658497
eISBN:
9780191775055
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199658497.001.0001
Subject:
Physics, Crystallography, Condensed Matter Physics / Materials

This book consists of over 300 problems (and their solutions) in structural inorganic chemistry. The topics covered are: atomic and molecular electronic states, atomic orbitals, hybrid orbitals, ... More


Atomic Orbitals

Wai-Kee Li, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak

in Problems in Structural Inorganic Chemistry

Published in print:
2018
Published Online:
January 2019
ISBN:
9780198823902
eISBN:
9780191862724
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198823902.003.0003
Subject:
Physics, Crystallography, Condensed Matter Physics / Materials

This chapter presents 23 problems covering the subject of atomic orbitals, along with the corresponding solutions.


Problems in Structural Inorganic Chemistry

Wai-Kee Li, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak

Published in print:
2018
Published Online:
January 2019
ISBN:
9780198823902
eISBN:
9780191862724
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198823902.001.0001
Subject:
Physics, Crystallography, Condensed Matter Physics / Materials

The First Edition of this book, which appeared in 2013, serves as a problem text for Part I (Fundamentals of Chemical Bonding) and Part II (Symmetry in Chemistry) of the book Advanced Structural ... More


The Nearly Free Electron, OPW, Pseudopotential, and Tight Binding Methods

J. B. Ketterson

in The Physics of Solids

Published in print:
2016
Published Online:
December 2016
ISBN:
9780198742906
eISBN:
9780191821523
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198742906.003.0011
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses the techniques used to calculate the wave functions and energy levels of Bloch electrons propagating in periodic solids, starting with the nearly-free electron (NFE) ... More


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