๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A theoretical study for the Pt3-ethylene molecule interaction

โœ Scribed by A. Cruz; V. Bertin; M. Castro


Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
288 KB
Volume
80
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Theoretical study for the Pt2Auโ€“ and PtA
โœ A. Cruz; G. Del Angel; E. Poulain; J. M. Martรญnez-Magadรกn; M. Castro ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 368 KB ๐Ÿ‘ 2 views

A theoretical study was done for the on-top coordination mode of the ลฝ . ethylene molecule chemisorbed over the Pt 100 surface, which was modeled by the Pt Au and PtAu systems. In this on-top reaction mode, the C-C axis is parallel to the 2 2 Pt-Pt, Pt-Au, or Au-Au axis, respectively. Calculations

Theoretical study of the Auโ€“ethylene int
โœ Fernando Mendizabal ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 222 KB ๐Ÿ‘ 2 views

The basis-set dependence and quasirelativistic and nonrelativistic effects on the Au-C H interaction are examined at the ab initio level. The effects on the 2 4 interaction energies are modulated by f-type polarization orbitals, using 19-VE quasirelativistic pseudopotentials. Oscillation in the equi

Theoretical study on Pd dimer and trimer
โœ S. Castillo; A. Cruz; V. Bertin; E. Poulain; J. S. Arellano; G. Del Angel ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 315 KB ๐Ÿ‘ 1 views

The H interaction with the Pd dimer and trimer were studied using multiconfigurational 2 ## ลฝ . self-consistent field MC-SCF calculations with the relativistic effective core potential ลฝ . RECP ; the correlation energy correction was included in the extended multireference ลฝ . configuration inter

Theoretical study of the n-heptaneโ€“HZSM-
โœ J. M. Martรญnez-Magadรกn; A. Cuรกn; M. Castro ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 426 KB ๐Ÿ‘ 1 views

We present a theoretical analysis for the interaction of the n-heptane molecule with an HZSM-5 zeolite, modeled as a ring structure. The Turbomole program, which is a density functional theory based method, was used. Quantum mechanical ลฝ . QM calculations were all-electron using the gradient-correct