✍ Scribed by Shi Kwat Lie; Diana Guenzburger; Jacques Danon
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The nuclear shielding of 99 Ru in several complexes has been investigated computationally by DFT methods with effective core potential and all-electron basis sets. Shieldings calculated with ECP bases correlate very satisfactorily with available experimental data, although they are ca. one order of
The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc
The changes in the electron density distribution caused by varying the O-H bond length for HDO and OH-in uniform electric fields are investigated and related to the frequency shifts for the uncoupled O-H stretching vibration. Numerical integration of difference density maps, Ap= p( roH + ArOH) -p( r