to get a mole of a gas, it is necessary to calculate the intermolecular interaction. theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. the intermolecular potential energy surface in the mixtures of ch4-h2cogases from ab initio calculations has been explored. in ab initio calculations the basis setsuperposition error (...

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...

in this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of molybdate-phosphonic acid (mpa) complex in gas phase onthe basis of result of ab initio and dft calculations. three dft methods have been applied forcalculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets:d95** and 6-31+g(d,p) for hy...

A basis of the cycle space C(G) of a graph G is h-fold if each edge of G occurs in at most h cycles of the basis. The basis number b(G) of G is the least integer h such that C(G) has an h-fold basis. MacLane [3] showed that a graph G is planar if and only if b(G) ≤ 2. Schmeichel [4] proved that b(Kn) ≤ 3, and Banks and Schmeichel [2] proved that b(Kd 2 ) ≤ 4 where Kd 2 is the d-dimesional hyper...

Two experiments were conducted to evaluate effects of barley grains particle size on ruminal pH and ammonia concentration of rams (experiment 1) and carcass characteristics (experiment 2) of male lambs fed high urea diet. Treatments in two experiments were (1: basal diet + whole barley grains, 2: basal diet + ground barley grains with a 5 mm screen, 3: basal diet + ground barley grains with a 3...

Let G be any of the complex classical groups GL(n) , SO(2n + 1) , Sp(2n) , O(2n) , let g denote the Lie algebra of G , and let Z(g) denote the subalgebra of G -invariants in the universal enveloping algebra U(g) . We derive a Taylortype expansion for finite-dimensional characters of G (the binomial formula) and use it to specify a distinguished linear basis in Z(g) . The eigenvalues of the basi...

The basis number b(G) of a graph G is defined to be the least integer d such that G has a d-fold basis for its cycle space. In this paper we: give an upper bound of the basis number of the direct product of trees; classify the trees with respect to the basis number of the direct product of trees and paths of order greater than or equal to 5; give an upper bound of the basis number of the direct...

The nutritive value of Ceratonia siliqua and Gleditsia triacanthos pods was determined on the basis of their chemical composition, in vitro gas production and rumen fermentation end-products. Medicago sativa was used as a reference feed material. The studied samples showed differences in chemical composition and phenolic compounds. Crude protein (CP) content was particulary low (80 g/kg DM) in ...