MSINDO parameterization for third-row main group elements

Jug, Karl; Geudtner, Gerald; Homann, Thorsten

doi:10.1002/1096-987x(200008)21:11<974::aid-jcc7>3.0.co;2-x

Cited by 43 publications

(17 citation statements)

References 41 publications

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“…The initial geometries are then relaxed following the nuclei forces. Because the number of structures is so big in this second step, a semiempirical electronic structure method has been used: the MSINDO7–9 methodology. The main advantage of the Big Bang algorithm is that, the starting geometries are so compressed that any minor change in the initial coordinates produces a great variation in the forces resulting in very different geometries to start the relaxation to the minima, so that taking enough changes in the input geometry can cover the whole space on the potential energy surface, as shown in Figure 1.…”

Section: Methodsmentioning

confidence: 99%

Big bang methodology applied to atomic clusters

Fuentealba

2011

Int J of Quantum Chemistry

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An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a three-step procedure; a semiempirical optimization of the 1000n super compressed starting geometries, followed by two DFT optimizations of the resulting structures. The methodology is applied to the study of alkali metal clusters (Li n with 3 n 20, Na n with 3 n 13, and K n with 3 n 10) structures and properties. With this new technique, we were able to find new isomers. The structures of alkali clusters show a large number of pentagonal pyramids and tetrahedral subunits. Most important electronic properties have been discussed and compared with different calculations and experimental data.

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Section: Methodsmentioning

confidence: 99%

Big bang methodology applied to atomic clusters

Fuentealba

2011

Int J of Quantum Chemistry

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“…26 MSINDO has been parametrized for all elements of the first three rows including the first-row transition metals: H, Li to F, Na to Cl, and K to Br. 24,[27][28][29] For the description of solid bulk and surfaces, the cyclic cluster model (CCM) has been developed and incorporated in MSINDO. 30 In the CCM, the local symmetry of the crystal is achieved in a cluster by suitable translations of the atoms.…”

Section: Methods and Modelsmentioning

confidence: 99%

Molecular dynamics investigation of oxygen vacancy diffusion in rutile

Jug

Nair

Bredow

2005

Phys. Chem. Chem. Phys.

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Oxygen vacancy diffusion in rutile was studied by Born-Oppenheimer molecular dynamics techniques in the framework of the semiempirical molecular orbital method MSINDO. Migration of an oxygen vacancy from the rutile (110) surface towards the bulk was simulated. The metadynamics technique was employed to accelerate the diffusion processes. In this way, transition state structures and activation energies for the diffusion processes were obtained. Rate constants and the time scale of diffusion processes were estimated for different temperatures using the calculated activation energy. It was found that the vacancies in the bulk are less stable than on the surface. The feasibility of oxygen vacancy diffusion under experimental conditions is discussed.

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“…All calculations and geometry optimizations were performed using the MSINDO program [22][23][24][25] at UHF-SCF level. In order to simulate the structure of SAPO-11, two molecular models were employed.…”

Section: Computational Details and Molecular Modelsmentioning

confidence: 99%