✦ LIBER ✦

Structures of small water clusters using gradient-corrected density functional theory

✍ Scribed by K. Laasonen; M. Parrinello; R. Car; Changyol Lee; David Vanderbilt

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 483 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)87016-v

No coin nor oath required. For personal study only.

✦ Synopsis

The structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3,4 and 6 molecules) ring structures were found to be the most stable, while for octamers three-dimensional structures are lower in energy. AU our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer.

📜 SIMILAR VOLUMES

Water dimer properties in the gradient-c

Water dimer properties in the gradient-corrected density functional theory

✍ K. Laasonen; F. Csajka; M. Parrinello 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 192 KB

Using a gradient-corrected version of the local density approximation to the energy density functional we calculate the structural properties of the water dimer. We find that without gradient corrections the local density approximation gives realistic results for the intramolecular properties, but f

Investigation of Mössbauer parameters fo

Investigation of Mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory

✍ Leif A. Eriksson; Olga L. Malkina; Vladimir G. Malkin; Dennis R. Salahub 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 1 views

In the present work we show the first application of density functional Ž . theory DFT with gradient-corrected exchange-correction functionals within the linear Ž . combination of Gaussian-type orbitals LCGTO formalism to the calculation of isomer shifts and quadrupole couplings for a large and vari

Exploring the limits of gradient correct

Exploring the limits of gradient corrections in density functional theory

✍ Becke, Axel D. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 2 views

We have recently proposed a simple and systematic approach to the generation of exchange-correlation functionals in density-functional theory by linear least-squares fitting to accurate thermochemical reference data. In a series of four publications, new functionals with gradient corrections of firs

Accurate Energies and Structures for Lar

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

✍ Julius T. Su; Xin Xu; William A. III Goddard 📂 Article 📅 2005 🏛 John Wiley and Sons ⚖ 9 KB

Isomers of C20. Dramatic effect of gradi

Isomers of C20. Dramatic effect of gradient corrections in density functional theory

✍ Krishnan Raghavachari; D.L. Strout; G.K. Odom; G.E. Scuseria; J.A. Pople; B.G. J 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 431 KB

Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage ( fullerene-like) isomers of Cl,,. In agreement with previous studies, the local density approximation yields the cage to be the most stable isome

Structures and vibrational frequencies o

Structures and vibrational frequencies of FOOF and FONO using density functional theory

✍ Roger D. Amos; Christopher W. Murray; Nicholas C. Handy 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 485 KB

Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers