By Klavs F. Jensen and Donald G. Truhlar (Eds.)
content material: Supercomputer study in chemistry and chemical engineering : an advent / Klavs F. Jensen and Donald G. Truhlar --
Theoretical techniques to steel chemistry / Charles W. Bauschlicher, Jr., Stephen R. Langhoff, Harry Partridge, Timur Halicioglu, and Peter R. Taylor --
Theoretical tools and effects for digital constitution calculations on very huge structures : carbon clusters / Jan Almlöf and Hans Peter Lüthi --
neighborhood density sensible conception of surfaces and molecules : unified digital structural process / E. Wimmer, A.J. Freeman, C.-L. Fu, P.-L. Cao, S.-H. Chou, and B. Delley --
Ab initio self-consistent field-molecular orbital calculations together with long-range Coulomb results : alpha-quartz and defects / F. Sim, C.R.A. Catlow, M. Dupuis, J.D. Watts, and E. Clementi --
utilizing machine simulations to probe the constitution and dynamics of biopolymers / Ronald M. Levy, Fumio Hirata, Kwang Kim, and Peisen Zhang --
Dynamic simulation of complicated molecular structures / H.J.C. Berendsen, W.F. van Gunsteren, E. Egberts, and J. de Vlieg --
purposes of molecular dynamics for structural research of proteins and peptides / Bernard R. Brooks --
Quantum mechanical simulations of polymers for molecular electronics and photonics / M. Dupuis, H.O. Villar, and E. Clementi --
Simulations of macromolecular structures / Peter J. Ludovice, Marc G. Davidson, and Ulrich W. Suter --
Sensitivity of vibrational and rotational power move to the aptitude power floor within the collision of 2 molecules : large-scale quantum mechanical calculations / David W. Schwenke and Donald G. Truhlar --
Computational investigations of natural response mechanisms / William L. Jorgensen, James F. Blake, Jeffry D. Madura, and Scott D. Wierschke --
Molecular dynamics stories of crystal progress and skinny movies / George H. Gilmer and Marcia H. Grabow --
New horizons for computational chemistry : international simulation technique / E. Clementi and G.C. Lie --
concept and machine simulation of constitution, shipping, and circulate of fluid in micropores / H.T. Davis, I. Bitsanis, T.K. Vanderlick, and M.V. Tirrell --
Computational elements of complicated dynamics / Ioannis G. Kevrekidis --
Numerical research of mobile solidification microstructures / Robert A. Brown, N. Ramprasad, and Mark J. Bennett --
software of supercomputers to version fluid delivery and chemical kinetics in chemical vapor deposition reactors / Robert J. Kee, Greg H. Evans, and Michael E. Coltrin --
development of compound semiconductors and superlattices through organometallic chemical vapor deposition : shipping phenomena / Klavs F. Jensen, Dimitrios I. Fotiadis, Donald R. McKenna, and Harry ok. Moffat --
Numerical answer of entrance phenomena by means of regridding options / J. Degreve, P. Dimitriou, J. Puszynski, V. Hlavacek, S. Valone, and R. Behrens --
Extinction of counterflow premixed laminar flames / M.D. Smooke and V. Giovangigli.
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Extra info for Supercomputer Research in Chemistry and Chemical Engineering
R. J. Chem. Phys. 1986, 85, 6510. and Bauschlicher, C. ; Langhoff, S. ; Taylor, P. R. J. (sub mitted). ; Taylor, P. R. J. Chem. Phys. in press. ; Taylor, P. ; and Bauschlicher, C. ; unpublished. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1987. 2. BAUSCHLICHER E T AL. 23. 24. 25. 26. 27. 28. 29. 30. ch002 31. 32. 33. 34. 35. 36. 37. 38. 39. 40. 41. 42. 43. 44. 45. 46. 47. 48. 49. 50. 51. 52. 53. 54. 55. 56. ; Ehrhardt, C. J. Chem. Phys. 1985, 82, 890. ; Ahlrichs, R. Chem.
W. unpublished. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1987. ch003 Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455 Large clusters of carbon atoms have been studied with ab initio calculations using basis sets of double-ζ quality. Planar, single-sheet graphite fragments with 6 - 54 atoms were investigated, as well as the spherical "Buckminsterfullerene" C molecule. Partly hydrogenated clusters have also been considered, both graphite- and diamond-like.
BAUSCHLICHER ET AL. Theoretical Approaches to Metal Chemistry 29 and metal-adsorbate distances are o p t i m i z e d . We have considered (60-62) the chemisorption of two atoms into three-fold hollows a n d the chemisorption of six atoms into the three-fold hollows or the four-fold hollows. T h e results are s u m m a r i z e d i n Table V I and illustrated i n F i g . 2. F o r B e at low coverages, addition of H , F a n d CI atoms a l l result i n a s m a l l contraction of the cluster, while a d d i t i o n of Ο a n d S atoms expand the metal cluster to about that of the bulk.