K. Ueda et al., THEORETICAL-STUDY AND COMPARISON WITH EXPERIMENTS FOR ATACAMITE, CU2CL(OH)(3), Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 306, 1997, pp. 33-40
The dependency of the magnetic susceptibility on temperature has eluci
dated that the mineral atacamite Cu2Cl(OH)(3) has the antiferromagneti
c 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 relati
ve stabilities among various spin arrangements for the tetranuclear cl
uster, being consistent with the experiments.