TY - JOUR
T1 - Theoretical study and comparison with experiments for atacamite, Cu2Cl(OH)3
AU - Ueda, Kenji
AU - Takamizawa, Satoshi
AU - Mori, Wasuke
AU - Kubo, Shigehiro
AU - Yamaguchi, Kizashi
N1 - Funding Information:
The authors gratefully acknowledge the financial support of the Ministry of Education, Science and Culture of Japan (Specially Promoted Research No.06 101004). Ab initio calculations have been carried out on the IBM RS/6000 workstations by using the GAUSSIAN 94" and HONDO 95.31J program package.
PY - 1997
Y1 - 1997
N2 - The dependency of the magnetic susceptibility on temperature has elucidated that the mineral atacamite Cu2Cl(OH)3 has the antiferromagnetic property. In order to explain this behavior and the spin arrangement derived from experimental studies, the ab initio UHF MO and UNO CASCI calculations were carried out for the tetranuclear cluster of copper(II), Cu4Cl(OH)3, which is the constitution in the atacamite crystal structure. The results of the CASCI calculations appreciate the relative stabilities among various spin arrangements for the tetranuclear cluster, being consistent with the experiments.
AB - The dependency of the magnetic susceptibility on temperature has elucidated that the mineral atacamite Cu2Cl(OH)3 has the antiferromagnetic property. In order to explain this behavior and the spin arrangement derived from experimental studies, the ab initio UHF MO and UNO CASCI calculations were carried out for the tetranuclear cluster of copper(II), Cu4Cl(OH)3, which is the constitution in the atacamite crystal structure. The results of the CASCI calculations appreciate the relative stabilities among various spin arrangements for the tetranuclear cluster, being consistent with the experiments.
UR - http://www.scopus.com/inward/record.url?scp=1442328863&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=1442328863&partnerID=8YFLogxK
U2 - 10.1080/10587259708044546
DO - 10.1080/10587259708044546
M3 - Article
AN - SCOPUS:1442328863
SN - 1058-725X
VL - 306
SP - 33
EP - 40
JO - Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
ER -