A CASSCF-CI study of the coordination of ethylene with iron

Summary Complete active space SCF, CASSCF, and contracted CI calculations have been performed on the -bonded complex between ethylene and an iron atom. An extended basis set of the ANO type was used, which included polarization functions on all centers. The results indicate an attractive interaction between Fe ⁵ F(d⁷s) and ethylene, with an estimated binding energy of 14 kcal/mol. The low spin complex arising from Fe ³ F(d⁷s) was found to be bound with 18 kcal/mol. Both these potential minima are, however, above the ground state of the iron atom. It is concluded that the interaction between atomic ground state iron and ethylene is not of the normal -bonded type, but is dominated by dispersion forces. A preliminary study showed this interaction to be almost isotropic, with no preferred site for the iron atom.     

A new high order method of regula falsi type for computing a root of an equation

A hybrid method of order five (eight) which uses three (four) function evaluations per step is presented together with an algorithm which ensures global convergence. The method is compared with its closest competitors (among globally convergent methods which do not use derivatives) in a series of numerical examples. An ALGOL procedure of the method is included.     

A new approach to variational CI calculations on systems containing non-interacting molecules

A new method to perform variational CI calculations on systems containing non-interacting molecules is presented.     

On measurement and irreversible processes

The nature of physical measurements performed on microscopic systems is discussed, and it is suggested that the procedures which are conventionally referred to as measurements fall into at least three different categories. The connection between observation processes and irreversible processes is stressed. The customary quantum mechanical treatment of irreversible processes is discussed, and its deficiencies from the philosophical point of view are criticized. The standpoint that quantum mechanics should not be considered as a basic philosophical system but rather as an immensely useful tool is defended. Some attempts at developing a more basic theory are discussed, and a hypothesis is put forward concerning the role of entropy within some possible future nonlocal hidden-variable theory.     

Changes in intratumor heterogeneity in blood perfusion in intradermal human melanoma xenografts during tumor growth assessed by DCE-MRI

The purpose of this study was to use dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) to search for systematic intratumor heterogeneity in blood perfusion in human melanoma xenografts growing intradermally in BALB/c-nu/nu mice. Six xenografted tumors of an amelanotic human melanoma line (A-07) were included in the study. DCE-MRI was performed daily for 5 days by using spoiled-gradient recalled sequences. Tumor images of E.F (E is initial extraction fraction and F is perfusion) were produced by subjecting DCE-MRI data to Kety analysis. E.F was used as a measure of tumor blood perfusion, since comparative studies have shown that E.F is closely related to blood perfusion in A-07 tumors. The E.F images indicated that the intratumor heterogeneity in blood perfusion was similar in all investigated tumors. The blood perfusion was low in the center of the tumors and increased toward the tumor periphery in the dorsal and ventral direction by a factor of 3-4, but not in the lateral and medial direction. The magnitude of the heterogeneity increased by a factor of approximately 2 during tumor growth. In conclusion, intradermal human melanoma xenografts show significant systematic intratumor heterogeneity in blood perfusion.