Add time:08/08/2019         Source:sciencedirect.com

The ground state structures of the linear L–Ge–As and bent Ge–As–L systems (where L = H, Li, Na, BeH, MgH, BH2, AlH2, CH3, SiH3, NH2, PH2, OH, SH, F, Cl, and Br) have been investigated employing coupled cluster and density functional theory with the correlation consistent basis sets of double- through quadruple-ζ quality. The barriers to migration of the L group from the germanium terminus to the arsenic terminus have been determined by examining the transition state structure connecting the L–Ge–As and Ge–As–L minimum energy structures. Based on the computed transition states and classical barrier heights, new assignments in the relative stability of L–Ge–As compared with Ge–As–L, with respect to the L group, are proposed. The thermodynamic stability of these compounds is considered based on computed enthalpies of formation and enthalpies of isomerization. Relativistic effects are examined using two different approaches: the spin-free Cowan–Griffin and spin-free Douglas–Kroll–Hess Hamiltonians. Their impact on the atomization energies, enthalpies of formation, and enthalpies of isomerization upon germanium arsenide species is examined.

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