01347nas a2200217 4500008004100000022001400041245011300055210006900168260007300237300001200310490000800322520046700330653003200797653004600829653005400875653002000929100001600949700001500965700001800980856013100998 2006 eng d a0301-010400aAnalytically continued fock space multi-reference coupled-cluster theory: application to the shape resonance0 aAnalytically continued fock space multireference coupledcluster  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcOCT a283-2890 v3293 a

The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron-atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e(-)-C2H4 and e(-)-Mg. (c) 2006 Elsevier B.V. All rights reserved.

10acomplex absorbing potential10acorrelated independent particle potential10aFock space multi-reference coupled-cluster theory10ashape resonance1 aPal, Sourav1 aSajeev, Y.1 aVaval, Nayana uhttp://library.ncl.res.in/content/analytically-continued-fock-space-multi-reference-coupled-cluster-theory-application-shape-002479nas a2200229 4500008004100000022001400041245009600055210006900151260010600220300001600326490000700342520157700349653002701926653003001953653003001983653002102013653003202034100001702066700002402083700001602107856012602123 2011 eng d a0360-319900aAb initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-50 aAb initio and periodic DFT investigation of hydrogen storage on  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAUG a10816-108270 v363 a

The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by ab initio and periodic density functional theory (DFT) calculations by employing models of the form BDC:M-2:nH(2) and MOF-5:M-2:nH(2), where BDC stands for the benzenedicarboxylate organic linker and MOF-5 represents the primitive unit cell. The suitability of the periodic DFT method employing the GGA-PBE functional is tested against MP2/6-311 + G* and MP2/cc-pVTZ molecular calculations. A correlation between the charge transfer and interaction energies is revealed. The metal-MOF-5 interactions are analyzed using the frontier molecular orbital approach. Difference charge density plots show that H-2 molecules get polarized due to the charge generated on the metal atom adsorbed over the BDC linker, resulting in electrostatic guest-host interactions. Our solid state results show that amongst the four metal atoms, Mg and Be decoration does not stabilize the MOF-5 to any significant extent. Li and Al decoration strengthened the H-2-MOE-5 interactions relative to the pure MOF-5 exhibited by the enhanced binding energies. The hydrogen binding energies for the Li- and Al-decorated MOF-5 were found to be sensible for allowing reversible hydrogen storage at ambient temperatures. A high hydrogen uptake of 4.3 wt.% and 3.9 wt.% is also predicted for the Li- and Al-decorated MOF-5, respectively. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

10aab initio calculations10aDensity functional theory10aHydrogen binding energies10aHydrogen storage10aMetal-Pi-Arene interactions1 aDixit, Mudit1 aMaark, Tuhina, Adit1 aPal, Sourav uhttp://library.ncl.res.in/content/ab-initio-and-periodic-dft-investigation-hydrogen-storage-light-metal-decorated-mof-5-001438nas a2200157 4500008004100000245009000041210006900131260000800200300001200208490001000220520088100230100001701111700001801128700001601146856011801162 2017 eng d00aAuger decay rates of core hole states using equation of motion coupled cluster method0 aAuger decay rates of core hole states using equation of motion c cJAN a160-1640 v482 3 aThe recent development of Linac coherent light source high intense X-ray laser makes it possible to create double core ionization in the molecule. The generation of double core hole state and its decay is identified by Auger spectroscopy. The decay of this double core hole (DCH) states can be used as a powerful spectroscopic tool in chemical analysis. In the present work, we have implemented a promising approach, known as CAP-EOMCC method, which is a combination of complex absorbing potential (CAP) and equation -of-motion coupled cluster (EOMCC) approach to calculate the lifetime of single and double core hole states. We have applied this method to calculate the lifetime of the single core hole (K-LL) and double core hole (KK-KLL) states of CH4, NH3 and HF molecules. The predicted lifetime is found to be extremely short. (C) 2016 Elsevier B.V. All rights reserved.1 aGhosh, Aryya1 aVaval, Nayana1 aPal, Sourav uhttp://library.ncl.res.in/content/auger-decay-rates-core-hole-states-using-equation-motion-coupled-cluster-method01510nas a2200241 4500008004100000022001400041245004700055210004600102260000800148300000600156490000700162520083900169653002201008653003401030653001801064653000801082653001901090653002401109100002001133700002201153700001601175856007701191 2019 eng d a1610-294000aAluminum cluster for CO and O-2 adsorption0 aAluminum cluster for CO and O2 adsorption cJAN a20 v253 a

Low temperature oxidation of CO to CO2 is an important process for the environment. Similarly adsorption of CO from the releasing sources is also of major concern today. Whereas the potential of gold and silver clusters is well proven for thecatalysis of the above mentioned reaction, the potential of aluminum (Al) clusters remains unexplored. The present study proves that, similar to the transition metals, Al clusters can also be used for adsorption of gases. We first tested the potential of Al cluster as adsorbents for CO. The high binding energy (BE) values prove that Al clusters can be used for adsorbing both CO and O-2. Since oxygen binding is more facile, we adsorbed oxygen on Al and then checked the effect of this O-2 on the BE of CO. The results were obtained by DFT calculations at M062X/TZVP level of theory.

10aAluminum clusters10aCharge decomposition analysis10aCO adsorption10aDFT10aO-2 adsorption10aWiberg bond indices1 aSamanta, Bipasa1 aSengupta, Turbasu1 aPal, Sourav uhttp://library.ncl.res.in/content/aluminum-cluster-co-and-o-2-adsorption