Vibration frequencies of Ca3Fe2Si3O12 andradite: An ab initio study with the CRYSTAL Code
Article Abstract:
A study is conducted to show that it is possible to perform the calculations of the full vibrational spectrum of a large unit cell system containing heavy atoms such as Fe and Ca, with an open-shell configuration by using ab initio quantum mechanical methods and all-electron basis sets. The results confirm that vibrational frequencies in good agreement with experiment can be computed for garnets with a large basis set and B3LYP Hamiltonian (mean absolute differences of 6-8 cm(super -1)).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Vibrational spectrum of katoite Ca3Al2[(OH)4]3: A periodic ab initio study
Article Abstract:
The vibrational spectrum of the Si-free katoite hydrogarnet is calculated at the periodic ab initio quantum mechanical level with the CRYSTAL program, using a Gaussian type basis set and the hybrid B3LYP Hamiltonian. The parameters controlling the numerical differentiation, as well as the numerical integration of the exchange-correlation functional for the self-consistent filed calculation shows to affect the obtained frequencies by less than 3 cm(super -1).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Influence of cation Na/Ca ratio on adsorption in LTA 5A: A systematic molecular simulation study of alkane chain length
Article Abstract:
A new force field is calibrated for Ca/Na-aluminosiliates that is applicable over a wide range of Si/Al ratios. The simulation and experimental data has shown differences in the Na/Ca ratios and in the equilibrium times that explains the discrepancies between simulations and experiment, and between experiment datasets.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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