The recent experimental observation of collective rotational bands up to I > 60h̄ in 175Hf presents theoretical challenges. It is shown here that total Routhian surface calculations are able to explain the yrast high-spin behavior, with collective oblate states favored at I ∼ 35h̄ and strongly deformed prolate states at the highest spins. The collective oblate rotation terminates in noncollective...

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Densi...