Quantum mechanical calculations to chemical accuracy

Full configuraton-interaction (FCI) calculations have given an unambiguous standard by which the accuracy of theoretical approaches of incorporating electron correlation into molecular structure calculations can be judged. In addition, improvements in vectorization of programs, computer technology, and algorithms now permit a systematic study of the convergence of the atomic orbital (or so-called one-particle) basis set. These advances are discussed and some examples of the solution of chemical problems by quantum mechanical calculations are given to illustrate the accuracy of current techniques.     

Determination of bacterial N portions in feces and differently collected ileum chymus from swine]

In faeces and ileal digesta samples of 31 intact (INT) as well as 73 surgically differently prepared pigs bacterial fractionations and 2.6-diaminopimelic acid (DAP) estimations were carried out in order to calculate the bacterial N proportion in faeces N and digesta N after feeding various diets. Because of a high individual variability and the analytical variation width of the DAP/N-ratios no distinct influences of the fed diets could be found. The average DAP/N-values in the faeces (0.224) of INT pigs ranged in the same magnitude as in the digesta (0.0272) of ileorectostomized (IRA) pigs with open colon descendens (IRAo), where a digesta backflow is possible. Distinct lower DAP/N-ratios (0.0125 resp. 0.0043), however, were found in the digesta of pigs with ileo-caecal cannulae (IZB) or IRA pigs with closed colon (IRAg). On the base of various premises (N of the "bacterial fraction" C is only bacterial N; the DAP found in fraction A originates from intestinal bacteria adhering to feed particles) conducted calculations of the bacterial N proportions (in per cent of total N) led to the following data: Faeces of INT pigs: 43.0 ... 68.2 vs. 69.6 ... 89.0; digesta of operated pigs (except protein free diet) IRAo: 22.3 ... 57.0 vs. 46.2 ... 73.8; IZB: 17.0 ... 35.7 vs. 25.2 ... 53.6; IRAg (only 3 pigs): 23.6 vs. 24.2. The proportion of bacterial N in the digesta N of protein free fed IRAo pigs was 22.0 vs. 22.6%.     

A study of periodontal disease in sheep over a twelve month period

Sheep affected by broken mouth periodontal disease (P.D.) were examined over a twelve month period for different clinical parameters. It is suggested that P.D. in sheep is an episodic phenomenon similar to human P.D., and that only a few animals with signs of P.D. may undergo clinically significant destruction over a yearly period. No single parameter could reliably predict future deterioration in other parameters.     

Olmec settlement data from la venta, tabasco, Mexico

Research at La Venta, a major Olmec center on a low salt dome 12 kilometers from the Gulf Coast has revealed evidence of initial occupation (about 1750 to 1400 B.C.) along levees of the silted-in Río Barí, north of the site core in a transitional estuarine-riverine environment. Between 1400 and 1150 B.C. settlement expanded to nearby La Venta itself, which between 1150 and 800 B.C. developed into a major temple-town complex. Local development peaked at La Venta and along the river levees between 800 and 500 B.C. In this span La Venta headed a local three-tiered site hierarchy as social distinctions expanded to the peripheral Río Barí sites. New excavations show that growth in population size and density at La Venta preceded the development of sociopolitical complexity. These data contradict the traditional organizational reconstruction of Olmec society, the "vacant ceremonial center" model, and provide qualified support for a model that presents riverine resource concentration as a significant factor in the evolution of Olmec civilization.