01855nas a2200241   4500008004100000022001400041245016200055210006900217260008100286300001100367490000700378520090300385653002701288653003301315653003001348100002001378700001801398700002201416700001601438700001801454700001601472856012501488       2015                        eng d  a0953-407500aRelativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems0 aRelativistic equationofmotion coupledcluster investigation of th  aTEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLANDbIOP PUBLISHING LTDcJUN  a1150090 v483 a<p>We employ a four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single-and double-excitation approximation to calculate the single ionization potentials (IPs) and double ionization potentials (DIPs) of the He and Be isoelectronic sequences up to Ne. The obtained results are compared with the available results from the National Institute of Standards and Technology (NIST) database to test the performance of the EOMCC method. We also present intermediate results at different levels of approximations in the EOMCC framework to gain insight of the effect of electron correlation. Furthermore, we investigate the dependence of the IPs and DIPs of these ions on the ionic charge and observe that these follow parabolic trends. Similarities between the trends of IPs and DIPs in both the classes of considered systems are categorically demonstrated.</p>10acoupled-cluster method10adouble ionization potentials10aequation-of-motion theory1 aPathak, Himadri1 aSahoo, B., K.1 aSengupta, Turbasu1 aDas, B., P.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/relativistic-equation-motion-coupled-cluster-investigation-trends-single-and-double-101904nas a2200157   4500008004100000022001400041245008800055210006900143260011000212300001600322490000700338520124700345100002201592700001601614856011601630       2016                        eng d  a1463-907600aRadical attached aluminum nanoclusters: an alternative way of cluster stabilization0 aRadical attached aluminum nanoclusters an alternative way of clu  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcAUG  a21746-217590 v183 a<p>The stability and electronic structure of radical attached aluminum nanoclusters are investigated using density functional theory (DFT). A detailed investigation shows good correlation between the thermodynamic stability of radical attached clusters and the stability of the attached radical anions. All other calculated parameters like HOMO-LUMO gap and charge transfer are also found to be consistent with the observed thermodynamic stabilities of the complexes. Investigation of the electronic structure of radical attached complexes further shows the presence of jellium structures within the core similar to the ligated clusters. Comparison with available experimental and theoretical data also proves the validity of superatomic complex theory for the radical attached clusters as well. Based on the evaluated thermodynamic parameters, selected radical attached clusters are observed to be more thermodynamically stable in comparison with experimentally synthesized ligated clusters. Stabilization of small metal clusters is one of the greatest challenges in current cluster science and the present investigation confirms the fact that radical attached clusters can provide a viable alternative to ligated clusters in the future.</p>1 aSengupta, Turbasu1 aPal, Sourav  uhttps://library.ncl.res.in/content/radical-attached-aluminum-nanoclusters-alternative-way-cluster-stabilization