An algorithm for calculating atomic D states with explicitly correlated gaussian functions.
An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the hamiltonian and overlap matrix elements determined with respect to the gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.
An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions.
An algorithm for quantum mechanical variational calculations of bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. The approach employs all-particle explicitly correlated Gaussian function for the wave-function expansion. The algorithm is tested in the calculations of the N = 1, v = 0, ..., 22 states of the HD(+) ion.
Production of new antituberculosis drug and other medical preparations by electron beam treatment
Abstract Possibility of electron beam usage for immobilization of hydrazidum of an isonicotinic acid (HIA) on dextrane was studied to produce a drug for treatment of a tuberculosis. As a result of irradiation of dextrane the processes of oxidation and formation of polysaccharide occur due to carbonyl groups which are to link isoniasidum. The HIA immobilized on dextrane may be used as an effective medical preparation having prolonged action for action on endo and extracellular population of Micobacterium tuberculosis .