Abstract
The layered minerals brucite Mg(OH) 2 and portlandite Ca(OH) 2 are investigated at the ab initio quantum mechanical level, by using the periodic C rystal 98 program and an all-electron Gaussian-type basis set. The equilibrium lattice parameters, lattice formation and hydration energies (with respect to the MO+ H 2 O → M( OH) 2 reaction, where M=Mg, Ca) and the Raman O–H vibrational frequencies have been evaluated. The calculations have been performed at the Hartree–Fock (HF), density functional theory (DFT) and hybrid (B3LYP) levels. As regards DFT, the local density (LDA) and generalized gradient (GGA) approximations have been used. Excellent agreement between calculated and experimental lattice and hydration energies and Raman frequencies has been found with the B3LYP approximation.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
