Prediction of mineral crystal structures

Parker, S. C.

doi:10.1016/0167-2738(83)90014-0

Cited by 25 publications

(7 citation statements)

References 8 publications

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“…These results suggest that the STO-3G parameters are reasonable and that the 6-31G* parameters are expected to be very good. In fact, the p value (0.342~) calculated with the 6-31G* basis matches the empirical value (0.345 A) almost exactly; whereas the calculated A value is about 15% smaller than the empirical value (998 eV, Catlow et al 1982;Parker 1983). The structure optimizations discussed above assumed Civ point symmetry.…”

Section: H4sio 4 Resultsmentioning

confidence: 51%

Quantum mechanical hartree-fock potential surfaces and calculations on minerals

Lasaga

Gibbs

1991

Phys Chem Minerals

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Abstract. Extensive ab initio results using the robust 6-31G* basis set are compared with earlier STO-3 G calculations on the Si-O-H system. The 6-31G* results clearly show that improving the quality of the ab initio calculations increases the accuracy of the bonding description within the monosilicic and disilicic acid molecules. In turn, the new ab initio results predict quite well the dynamics of the SiO bonds in framework silicates such as quartz or silica glass. much better. One of the central aims of these calculations is to establish at what level quantum mechanical calculations can serve as a framework for studying the physics and chemistry of minerals.The earlier papers Gibbs 1987, 1988) show that the STO-3G calculations performed rather well. One of the questions to be answered here is whether higher level calculations improve or diminish the degree of agreement.

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Section: H4sio 4 Resultsmentioning

confidence: 51%

Quantum mechanical hartree-fock potential surfaces and calculations on minerals

Lasaga

Gibbs

1991

Phys Chem Minerals

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“…(C/r) (where r is the distance between interacting sites and A, , and C are potential parameters), has been successful in modeling ionic materials in numerous studies (5)(6)(7)(8) and has become the favored choice. Hence, the standard potential model used to calculate the lattice energy of perfect, ionic, and semi-ionic materials, including the Coulombic term, is:…”

Section: Lattice Energy Calculationsmentioning

confidence: 99%

Modeling the Thermal Decomposition of Solids on the Basis of Lattice Energy Changes

Croix¹,

English²,

Brown³

et al. 1998

Journal of Solid State Chemistry

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“…This is effectively carried out at 0 K, since it ignores the vibrational properties of the crystal, including the zero point energy contribution. However these energies are small and simulations have been shown to give good agreement with experiments [13].…”

Section: Surface Energy Calculationmentioning

confidence: 90%