Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /

All-electron partitioning of wave functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately designed wave functions for the first-row atoms and positive ions. It is shown that the loss of antisymmetry with respect to interchange of core and valence electrons is a dominant effect which increases rapidly through the row, while the effect of core-valence uncorrelation is generally smaller. Orthogonality of the core and valence parts partially substitutes the exclusion principle and is absolutely necessary for meaningful calculations with partitioned wave functions. Core-valence overlap may lead to nonsensical values of the total energy. It has been found that even relatively crude core-valence partitioned wave functions generally can estimate ionization potentials with better accuracy than that of the traditional, non-partitioned ones, provided that they achieve maximum separation (independence) of core and valence shells accompanied by high internal flexibility of ^core and Wvai- Our best core-valence partitioned wave function of that kind estimates the IP's with an accuracy comparable to the most accurate theoretical determinations in the literature.

An investigation of the emotion assumptions of just-world theory /

The purpose ofthis study was to investigate the emotion assumptions underlying just-world theory. This theory proposes that people have a need to believe in a just world - a world where people get what they deserve. The first emotion assumption is that people, therefore, find injustices (Le., undeserved outcomes) threatening and thus emotionally arousing. Second, it is this arousal that is assumed to drive subsequent strategies for maintaining the belief in a just world. One strategy an individual may use to maintain this belief is derogating victims of injustice, or seeing their character in a more negative light. To test these two assumptions, 102 participants viewed a video depicting either a victim who presumably presented a high threat to people's belief in ajust world (she was innocent and, therefore, undeserving of her fate) or low threat (she was not innocent and, therefore, more deserving of her fate) while their heart rate and EDA was measured. Half of the participants were then given the opportunity to help the victim whereas the other half were not given this opportunity. The manipulations were followed by both explicit and indirect measures of evaluations ofthe victim as well as self-report measures of affect experienced while watching the victim video, and an individual difference scale assessing the strength of participants' just-world beliefs (as well as other measures that were part ofa larger study). Results indicated that participants did report feeling more threatened by the innocent victim. Although there was some evidence of victim derogation on the implicit measure of victim evaluation, there was no evidence that emotional arousal drove the negative evaluations of the victim who could not be helped. Some interaction effects with individual differences in just-world beliefs did occur, but these were not entirely consistent with the rationale behind the individual difference scales. These results provide only weak support for the first emotion assumption ofjust-world theory. Implications of these findings as well as limitations of the study and future directions concerning just-world theory are discussed.