in this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational ir spectra of the tautomers were   investigated at hf and b3lyp level using the ab initio 6-31g* and lanl2dz basis sets from the program package gaussian 98 (a.7 public domain version). the physico-chemical and biochemical properties of uracil and cytosine are one of...

Using the Gaussian 2003 software and MP2/ 6–311 ++ G** method for He: He, Ne:Ne andMP2/6-31G method for Ar: Ar, Kr: Kr and HF/STO-3G method for Xe: Xe, the optimizedinteraction energies between two like atoms of rare gases (He, Ne, Ar, Kr and Xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the Lennard – Jo...

In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were   investigated at HF and B3LYP level using the AB initio 6-31G* and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). The physico-chemical and biochemical properties of uracil and cytosine are one of...

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact results allows us to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF meth...

Accurate (rms error ∼3 ppm) predictions of 13C chemical shifts are achieved for many of the common structural types of organic molecules through empirical scaling of shieldings calculated from gauge including atomic orbitals (GIAO) theory with a small basis set and with geometries obtained from computationally inexpensive molecular mechanics methods. Earlier GIAO calculations are shown to be mu...

This paper studies the Generative Gaussian Graph proposed by Aupetit [1]. In particular, an automatic method for choosing the hyper-parameters in this algorithm is proposed. Experimental results are provided to demonstrate the performance of this proposed method.

We propose partitioning-based methods to facilitate the classification of 3-D binary image data sets of regions of interest (ROIs) with highly non-uniform distributions. The first method is based on recursive dynamic partitioning of a 3-D volume into a number of 3-D hyper-rectangles. For each hyper-rectangle, we consider, as a potential attribute, the number of voxels (volume elements) that bel...

in this paper rst we dene the notions of positive implicativehyper mv -ideals of types 1,2,3 and 4 in hyper mv -algebras and we investigatethe relationship between of them . then by some examples we show that thesenotions are not equivalent. finally we give some relations between these notionsand the notions of (weak) hyper mv -ideals and (weak) hyper mv -deductivesystems of hyper mv -algebras.