摘要:

AbstractSemiclassical calculations are carried out for the quenching of excited‐state fluorine atom by collinear collisions with hydrogen molecule. The overall quenching probability is the sum of two contributions: the reactive quenching probability associated with the formation of hydrogen fluoride and the nonreactive quenching probability leading to ground‐state fluorine atom and hydrogen molecule. The reactive probability is greater in the threshold region of the collision energy, whereas the nonreactive probability dominates for energies above the threshold reg

ISSN:0021-2148    

DOI:10.1002/ijch.198000042

出版商:WILEY‐VCH Verlag    

年代:1980

数据来源: WILEY

摘要:

AbstractAb initioRHF molecular orbital calculations are carried out for several hydrate clusters of Fe2+and Fe3+, using a double‐zeta valence atomic orbital basis set and an effective core potential for inner shell electrons, and comparison is made with all‐electron results at the monohydrate level. The calculations are shown to give a good quantitiative account of the solvent shell radii and breathing vibration frequencies for the hexahydrates. The large decrease (∼0.15 Å) in going from Fe2+(H2O)6to Fe3+(H2O)6is related to the interaction of theag(4s) and ϵg(3d) Fe valence orbitals with the ligand 2p‐orbitals, with little π antibonding character found for thetgorbitals. The expansion of the 3dorbitals in the Fe2+ion, relative to the Fe3+, is also noted and discussed in connection with the change in solvent shell size for the two complexes. The charge transfer from the ligands involves mainly a depletion of the hydrogen atom electrons, implying increased acidity for the first‐shell wat

ISSN:0021-2148    

DOI:10.1002/ijch.198000043

出版商:WILEY‐VCH Verlag    

年代:1980

数据来源: WILEY

摘要:

AbstractA model potential has been constructed to study the interaction of H2with Pt(111) and Pt(S) [6(111) × (111)] surfaces. An increase in bond breaking activity on the stepped surface can be envisaged

ISSN:0021-2148    

DOI:10.1002/ijch.198000044

出版商:WILEY‐VCH Verlag    

年代:1980

数据来源: WILEY

ISSN:0021-2148    

DOI:10.1002/ijch.198000045

出版商:WILEY‐VCH Verlag    

年代:1980

数据来源: WILEY

ISSN:0021-2148    

DOI:10.1002/ijch.198000001

出版商:WILEY‐VCH Verlag    

年代:1980

数据来源: WILEY