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First Principles Calculations of Organometallic Compounds

Margl, P. / Schwarz, K. / Blöchl, P. E.

Abstract First-principles calculations on a series of organometallic molecular compounds containing Fe, Ru and Li have been performed using the recently developed Projector Augmented Wave (PAW) method in combination with the first-principles molecular dynamics method of Car and Parrinello. After having tested the PAW method on small molecules, we investigated ferrocene, ruthenocene, iron pentacarbonyl and (η 4-2,4-cyclopentadien-1-one)(η 5-cyclopentadienyl)bromoruthenium(II). The results of constraint-free geometry optimizations are in close agreement with experiment and are comparable in quality with those of the most advanced quantum-chemical techniques.

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First Principles Calculations of Organometallic Compounds

Margl, P. / Schwarz, K. / Blöchl, P. E.

Abstract First-principles calculations on a series of organometallic molecular compounds containing Fe, Ru and Li have been performed using the recently developed Projector Augmented Wave (PAW) method in combination with the first-principles molecular dynamics method of Car and Parrinello. After having tested the PAW method on small molecules, we investigated ferrocene, ruthenocene, iron pentacarbonyl and (η 4-2,4-cyclopentadien-1-one)(η 5-cyclopentadienyl)bromoruthenium(II). The results of constraint-free geometry optimizations are in close agreement with experiment and are comparable in quality with those of the most advanced quantum-chemical techniques.

First Principles Calculations of Organometallic Compounds

Margl, P. / Schwarz, K. / Blöchl, P. E.

Abstract First-principles calculations on a series of organometallic molecular compounds containing Fe, Ru and Li have been performed using the recently developed Projector Augmented Wave (PAW) method in combination with the first-principles molecular dynamics method of Car and Parrinello. After having tested the PAW method on small molecules, we investigated ferrocene, ruthenocene, iron pentacarbonyl and (η 4-2,4-cyclopentadien-1-one)(η 5-cyclopentadienyl)bromoruthenium(II). The results of constraint-free geometry optimizations are in close agreement with experiment and are comparable in quality with those of the most advanced quantum-chemical techniques.

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Title:

First Principles Calculations of Organometallic Compounds

Contributors:

Margl, P. (author) / Schwarz, K. (author) / Blöchl, P. E. (author)

Published in:

Computations for the Nano-Scale ; 153-162

NATO ASI Series ; 240

Publication date:

1993-01-01

Size:

10 pages

ISBN:

978-94-011-1956-6 , 978-94-010-4864-4

ISSN:

DOI:

https://doi.org/10.1007/978-94-011-1956-6_12

Type of media:

Article/Chapter (Book)

Type of material:

Electronic Resource

Language:

English

Keywords:

Density Functional Theory Calculation , Augmented Plane Wave , Iron Pentacarbonyl , Carbonyl Moiety , Stagger Conformation Physics , Condensed Matter Physics , Surfaces and Interfaces, Thin Films , Theoretical, Mathematical and Computational Physics , Physical Chemistry

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