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.     

Estimation of the relative bioavailability of copper sources in chicks fed on conventional dietary amounts

1. Tissue accumulation of Cu from dietary additions of 0, 5, 10, or 20 mg/kg Cu as reagent grade Cu acetate and feed grade Cu carbonate was determined in day‐old chicks fed on conventional maize‐soyabean meal starter diets (5.41 mg/kg Cu as‐fed basis) for 3 weeks.

2. Average daily food intake, daily weight gain and food conversion were similar among treatments.

3. There were linear increases in plasma and liver Cu concentrations (P< 0.01) as dietary Cu increased.

4. Bioavailability of Cu as carbonate was 0.66 that of Cu in the acetate based on the multiple regression slope ratio of liver Cu concentration on added dietary Cu. Although responses for the two Cu sources did not differ significantly, the relative bioavailability of the Cu carbonate was similar (0.66 vs 0.68) to that obtained in an earlier study (Ledoux et al., 1991) with greater dietary Cu contents (150, 300 and 450 mg/kg) in which the slopes of the equations representing the two sources differed (P<0.05).     

Correlated responses from selection for income minus food cost in pullets on traits in older hens

1. After 5 generations of selection on income minus food cost between 21 and 40 weeks of age (SECR), a correlated genetic improvement of 14.5% and 16.3% of the base population mean could be observed for income minus food cost between 41 and 60 weeks (IF60) in two lines of laying hens. The total responses up to 60 weeks amounted to 17.2% and 17.3% of the base population mean. A heritability of 0.30 for IF60 and a genetic correlation of 0.61 between SECR and IF60 were estimated.

2. The correlated relative genetic responses for 5 traits of the period between 41 and 60 weeks of age for the two lines were: 4.3% and 5.2% in egg number, 5.8% and 7.4% in egg weight, 8.4% and 10.8% in egg mass, ‐2.7% and ‐0.6% in body weight at 60 weeks, and ‐5.2% and ‐6.3% in food efficiency.

3. The estimated heritabilities of these 5 traits from the whole data set were 0.36, 0.75, 0.34, 0.71 and 0.17. The estimated genetic correlations between SECR and the same 5 traits were 0.30, 0.46, 0.61, ‐0.22 and ‐0.49.

4. A high genetic correlation of income minus food cost with egg weight and a low one with egg number were found in pullets, but the relationships were reversed in older hens.     

The nutritional value of low lathyrogenic Lathyrus (Lathyrus sativus) for growing chicks

1. The feeding value of new low β‐N‐oxalyl‐amino‐L‐alanine (BOAA) lines of Lathyrus sativus (lathyrus) and the benefits of dehulling the seed or of pre‐adapting chicks to lathyrus‐based diets were examined in several experiments.

2. Chicks fed on diets containing 400 g/kg of the low (1.3 g BOAA/kg seed) and medium (2.2 g BOAA/kg seed) BOAA lines did not differ (P>0.05) in weight gain (WG) or in apparent fat and protein digestibilities compared to birds fed on a wheat‐based diet.

3. Consumption of 600 g low BOAA lathyrus/kg diet caused a slight, but significant (P< 0.05), decrease in WG. Food efficiency decreased as the amount of dietary lathyrus was increased, suggesting that lathyrus may contain an antinutritive factor(s) other than BOAA.

4. Removal of the hull (70 g hull/kg seed) from the seed did not affect chick performance (P> 0.05).

5. Pre‐adapting chicks for 7 d to diets containing up to 600 g medium line lathyrus/kg diet did not reduce the detrimental effects of the lathyrus.

6. Although dehulling and pre‐adaptation of chicks to lathyrus were not beneficial, the low and medium lines of lathyrus tested show potential for use in chick diets up to at least 400 g lathyrus/kg diet.     

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%.     

The influence of protein level in the diet on nitrogen content in the total, and in the gain of body mass of growing male rats

The experiment was conducted on 364 male Wistar rats of which 74 were included into the "zero" group and the remaining 290 were divided into 5 experimental groups, corresponding to the dietary protein levels of 4, 5, 10, 15 and 20%. The protein source in the diet was skim milk powder. The animals were fed individually and ad libitum. The experiment was performed between the 21 and 66 days of life of the rats and during this period, the animals in each group were successively killed to determine the nitrogen content in the body. Between the N content in the body and the body mass of rats from "zero" group, the relationship N0/W0 was determined. In each experimental group, two relationships were determined: --final nitrogen against final body mass--Nf/Wf --gain of nitrogen against gain of body mass--delta N/delta W. The derivatives of both functions were used for calculation of the daily gains of nitrogen (delta Nd) 1. According to the relationship Nf/Wf there was a similar significant increase of nitrogen content in the body in all groups with increasing the body mass, according to bc = 1.0413. The percentage of nitrogen in the body increased significantly only at dietary protein levels over 10%. 2. The rate of nitrogen gain in the gain of body mass according to delta N magnitude of was relatively constant in all groups (bc = 1). Thus, N-% in delta W was also relatively constant. N-% in the body gain increased significantly only at dietary protein levels over 10%. 3. Differences in the gains of nitrogen, as calculated by the derivative dNf/dWf and by d delta N/d delta W, showed in the first line in low-protein groups (on 4 and 5% protein) due to the error of estimation of the initial-N according to the equation N0 magnitude of W0. The mean relative error of estimation the initial-N was +/- 3% but in groups on 4 and 5% protein it charged the gain of N with 9-12% in spite of excluding from the relationship delta N magnitude of delta W rats with delta W less than 10 g. 4. Only when delta N greater than or equal to 1.3 g and delta W greater than or equal to 43, the error of estimation of delta N, did not exceed 3%.(ABSTRACT TRUNCATED AT 400 WORDS)