Theoretical analysis of TcO.sub.3

TcO.sub.3.sup.+ and TcO.sub.3(OH) along with their S and Se analogs, TcS.sub.3.sup.+, TcSe3+.sub.,TcS.sub.3(OH) and TcSe.sub.3(OH), have been analyzed employing the hybrid meta-GGA functional TPSS. Charge, geometry, frontier orbital analysis based on the optimized structure have been done as a function of type of an atom bonded to Tc. The effect of addition of OH.sup.- group to TcS.sub.3.sup.+, TcSe3+ and TcO.sub.3.sup.+ on geometrical and electronic properties is discussed. Rotational barrier of the O-H bond for title molecules are calculated and discussed.