Molecular Hartree-Fock model of calcium carbonate

Yi Mao; Paul D. Siders

doi:10.1016/S0166-1280(97)00186-3

Molecular Hartree-Fock model of calcium carbonate

Yi Mao, Paul D. Siders

Chemistry & Biochemistry

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

Calculated properties of calcium carbonate monomers and dimers are presented. Properties of the dimer are compared to properties of calcite and of the cleavage surface of calcite. Protonation and hydration of calcium carbonate are discussed. The calcium carbonate dimer is a model for some features of the calcite surface.

Original language	English (US)
Pages (from-to)	173-184
Number of pages	12
Journal	Journal of Molecular Structure: THEOCHEM
Volume	419
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(97)00186-3
State	Published - Dec 8 1997

Bibliographical note

Funding Information:
We are grateful for financial support from the Petroleum Research Fund of the American Chemical Society and for a copy of GAMESS provided by the Quantum Chemistry Group of Iowa State University. We also appreciate helpful suggestions from an anonymous reviewer.

Keywords

Calcite
Calcium carbonate
Carbonate

Access

10.1016/S0166-1280(97)00186-3

OpenUrl availability

Full text

Cite this

@article{225193aaf1474feea3b0ba71dcefe082,

title = "Molecular Hartree-Fock model of calcium carbonate",

abstract = "Calculated properties of calcium carbonate monomers and dimers are presented. Properties of the dimer are compared to properties of calcite and of the cleavage surface of calcite. Protonation and hydration of calcium carbonate are discussed. The calcium carbonate dimer is a model for some features of the calcite surface.",

keywords = "Calcite, Calcium carbonate, Carbonate",

author = "Yi Mao and Siders, {Paul D.}",

note = "Funding Information: We are grateful for financial support from the Petroleum Research Fund of the American Chemical Society and for a copy of GAMESS provided by the Quantum Chemistry Group of Iowa State University. We also appreciate helpful suggestions from an anonymous reviewer. ",

year = "1997",

month = dec,

day = "8",

doi = "10.1016/S0166-1280(97)00186-3",

language = "English (US)",

volume = "419",

pages = "173--184",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier BV",

number = "1-3",

}

TY - JOUR

T1 - Molecular Hartree-Fock model of calcium carbonate

AU - Mao, Yi

AU - Siders, Paul D.

N1 - Funding Information: We are grateful for financial support from the Petroleum Research Fund of the American Chemical Society and for a copy of GAMESS provided by the Quantum Chemistry Group of Iowa State University. We also appreciate helpful suggestions from an anonymous reviewer.

PY - 1997/12/8

Y1 - 1997/12/8

N2 - Calculated properties of calcium carbonate monomers and dimers are presented. Properties of the dimer are compared to properties of calcite and of the cleavage surface of calcite. Protonation and hydration of calcium carbonate are discussed. The calcium carbonate dimer is a model for some features of the calcite surface.

AB - Calculated properties of calcium carbonate monomers and dimers are presented. Properties of the dimer are compared to properties of calcite and of the cleavage surface of calcite. Protonation and hydration of calcium carbonate are discussed. The calcium carbonate dimer is a model for some features of the calcite surface.

KW - Calcite

KW - Calcium carbonate

KW - Carbonate

UR - http://www.scopus.com/inward/record.url?scp=0041851655&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0041851655&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(97)00186-3

DO - 10.1016/S0166-1280(97)00186-3

M3 - Article

AN - SCOPUS:0041851655

SN - 0166-1280

VL - 419

SP - 173

EP - 184

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Molecular Hartree-Fock model of calcium carbonate

Abstract

Bibliographical note

Keywords

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this