A periodic ab initio Hartree-Fock calculation on corundum

M. Causà; R. Dovesi; C. Roetti; E. Kotomin; V. R. Saunders

doi:10.1016/0009-2614(87)80800-X

A periodic ab initio Hartree-Fock calculation on corundum

M. Causà^*
, R. Dovesi
, C. Roetti
, E. Kotomin
, V. R. Saunders

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

University of Turin
Daresbury Laboratory

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

59 Atsauces (Scopus)

Kopsavilkums

The electronic structure of corundum (α-Al₂O₃) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	120-123
Lapu skaits	4
Žurnāls	Chemical Physics Letters
Sējums	140
Izdevuma numurs	2
DOIs	https://doi.org/10.1016/0009-2614(87)80800-X
Publikācijas statuss	Publicēts - 25 sept. 1987

Piekļuve Dokumentiem

10.1016/0009-2614(87)80800-X

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

@article{833c51ab91024e6491435e5b241e394c,

title = "A periodic ab initio Hartree-Fock calculation on corundum",

abstract = "The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.",

author = "M. Caus{\`a} and R. Dovesi and C. Roetti and E. Kotomin and Saunders, \{V. R.\}",

year = "1987",

month = sep,

day = "25",

doi = "10.1016/0009-2614(87)80800-X",

language = "English",

volume = "140",

pages = "120--123",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2",

}

TY - JOUR

T1 - A periodic ab initio Hartree-Fock calculation on corundum

AU - Causà, M.

AU - Dovesi, R.

AU - Roetti, C.

AU - Kotomin, E.

AU - Saunders, V. R.

PY - 1987/9/25

Y1 - 1987/9/25

N2 - The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.

AB - The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.

UR - https://www.scopus.com/pages/publications/0000889605

U2 - 10.1016/0009-2614(87)80800-X

DO - 10.1016/0009-2614(87)80800-X

M3 - Article

AN - SCOPUS:0000889605

SN - 0009-2614

VL - 140

SP - 120

EP - 123

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

A periodic ab initio Hartree-Fock calculation on corundum

Kopsavilkums

Piekļuve Dokumentiem

Citi faili un saites

Nospiedums

Citēt šo