1 edition of Basis sets for geometry optimizations of second-row transition metal inorganic and organometallic complexes found in the catalog.
Cover title.Includes bibliographical references.
|Statement||Cornell Theory Center, Cornell University|
|Publishers||Cornell Theory Center, Cornell University|
|The Physical Object|
|Pagination||xvi, 136 p. :|
|Number of Pages||42|
|2||Technical report (Cornell Theory Center) -- 66.|
|3||Technical report / Cornell Theory Center -- CTC91TR66.|
nodata File Size: 6MB.
Wodak Detection of cavities in a set of interpenetrating spheres. Our specific focus was on the two longest structures and on comparison of the string complexes and unsupported ruthenium backboned chain complexes, which have weaker ruthenium—ruthenium interactions. Houk: "A Theoretical Study on the Mechanism of the Cyclopolymerization of Diallyl Monomers," J.
B: Solid State, 1977, 16, 2901—2926. Houk: "Theoretical Elucidation of the Origin of the Acidity of Meldrum's Acid," J. Surprisingly, relatively high ET rates are found in T-shaped dimers. Slater, The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids, Vol.
Rein Multipole correction of atomic monopole models of molecular charge distribution. Less obvious is the choice of the approximate basis set expansion for the molecular wave function as the choice is tempered by two conflicting requirements: 1 the basis set must be sufficiently large and flexible to allow for the small perturbations of the atomic charge densities, which result in the; formation of the molecule, and 2 the basis set must remain small to reduce the costs associated with integral and, more importantly, gradient evaluation.
they prefer localized double bonds alternating with single bonds. Andreas Ritter von Onciul and Timothy Clark Molecular orbital studies of enzyme mechanisms. The relative success in the development of Basis B for the second-row basis sets was partially due to the diffuse nature of the 4d orbital of the second row in comparison to the 3d orbital cf the fist row. This suggests that the p stacking not only favors the photochemical reactivity by adopting suitable conformations, but also giving rise to the electronic states that originate the photoproducts.• 419-438 Aromaticity remains a concept of central importance in chemistry.
Houk: "Transition Structures of Aldol Reactions," J. Results evidenced that noncovalent S center dot center dot center dot O interactions, which were postulated on the basis that the nonbonded distances between Sulfur and oxygen atoms belonging to neighboring repeating units are significantly shorter than the Sum of the van der Waals radii of sulfur and oxygen, are slightly repulsive destabilizing the planar anti conformation.
Toone: "Nitrosonium-Catalyzed Decomposition of S-Nitrosothiols in Solution: A Theoretical and Experimental Study," J.
Ikchoon Lee and Chang Kon Kim Theoretical studies on the intramolecular cyclization of alkyl halide anions. Journal of Organometallic Chemistry 1991, 420 3303-314. Interestingly, the interaction of these small clusters with alkali metals stabilizes the cyclo-[M3]2- ring and leads to a change from sigma-aromaticity in the bound state of the cyclo-[M3]2- to pi-aromaticity in the XM3- and X2M3 metallic clusters.
Therefore, these factors produce gain in aromaticity and favorable electrostatic interactions when the planarity is reached, compensating the Pauli repulsions between the shared electron pairs of the sulfur and oxygen atoms.• Kozlowski and Ludwik Adamowicz Multicenter and multiparticle integrals for explicitly correlated Cartesian Gaussian-type functions.
Nonempirical cluster-model study of the chemisorption of atomic hydrogen on the 111 surface of diamondlike crystals.
The solution structure sacrifices the stability derived from the intramolecular C5 H-bonds for more favorable interactions with the aqueous solvent.