Volume 138, Issue 21, 07 June 2013
Index of content:
Communication: Extension of a universal explicit electron correlation correction to general complete active spaces138(2013); http://dx.doi.org/10.1063/1.4810748View Description Hide Description
We present the extension of a recently proposed universal explicit electron correlation (F12) correction for multi-reference perturbation theories to general complete active spaces and arbitrary choices of complete active space self-consistent field (CASSCF) orbitals. This F12 correction is applied to Mukherjee's multi-reference second-order perturbation theory (Mk-MRPT2). Pilot examples show the expected reduction of the basis sets incompleteness error of about two cardinal numbers.
Communication: Substrate induced dehydrogenation: Transformation of octa-ethyl-porphyrin into tetra-benzo-porphyrin138(2013); http://dx.doi.org/10.1063/1.4810879View Description Hide Description
Individual molecules of octa-ethyl-porhphyrin-iron(III)-chloride adsorbed on a Cu(111) surface are studied by scanning tunneling microscopy. Upon moderate heating the molecules are found to transform into Fe-tetra-benzo-porphyrin at a surprisingly low temperature of 380 K. If the annealing is interrupted, the different steps of the transformation can be imaged. By evaluating the ratio of transformed molecules as function of annealing temperature, an approximate activation energy of 1.2 eV ± 0.1 eV could be determined.