01859nas a2200229   4500008004100000022001400041245010400055210006900159260007300228300001200301490000800313520098400321653001801305653004001323653003001363653002201393653002501415100002401440700002601464700001601490856012301506       2012                        eng d  a0920-586100aFirst principle investigation on the thermal stability of a golden fullerene: a case study of Au-320 aFirst principle investigation on the thermal stability of a gold  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcDEC  a106-1090 v1983 a<p>Structural and electronic properties of Au-32 cluster are analyzed using relativistic density functional theory (DFT) based methods. Further, DFT based molecular dynamical (MD) simulations are performed on Au-32 golden fullerene with an aim of understanding its thermal stability at various working temperatures. Various conformations being populated at different temperatures of a cluster are analyzed. The study shows that the ground state icosahedral conformation is stable only up to 300 K and structure remains in a hollow conformation only up to 400 K. This clearly explains the reasons for failure by experimentalists in trapping the unique fullerene conformation in spite of the theoretical predictions of it being a very stable one. The above MD study also indicates that the bare fullerene Au-32 cluster (without any stabilizing ligands) can be used for potential catalytic applications only around room temperatures. (C) 2012 Elsevier B. V. All rights reserved.</p>10aAu-32 cluster10aBorn-Oppenheimer molecular dynamics10aDensity functional theory10aGolden fullerenes10aRelativistic effects1 aDe, Himadri, Sekhar1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/first-principle-investigation-thermal-stability-golden-fullerene-case-study-au-32-001799nas a2200217   4500008004100000022001400041245007200055210006900127260000800196300001100204490000700215520109000222653004301312653002501355653002501380100002201405700002201427700001801449700001601467856009801483       2020                        eng d  a0953-407500aRelativistic coupled-cluster study of BaF in search of CP violation0 aRelativistic coupledcluster study of BaF in search of CP violati  cJUL  a1351020 v533 a<p>BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the eEDM using the BaF molecule (The NL-eEDM collaboration, 2018 Eur. Phys. J. D 72: 197). To analyze the results of such an experiment, one would require the accurate value of the molecular P, T-odd interaction parameters that cannot be measured from any experiment. In this work, we report the precise value of the P, T-odd interaction parameters of the BaF molecule obtained from the four-component relativistic coupled-cluster calculations. We also calculate the hyperfine structure (HFS) constants of the same molecule to assess the reliability of the reported molecular parameters. The calculated HFS constants show good agreement with the available experimental values. Further, the systematic effects of electron-correlation along with the roles of inner-core electrons and the virtual energy functions in the calculation of the studied properties of BaF are investigated.</p>
10aelectric dipole moment of the electron10aelectron-correlation10aRelativistic effects1 aTalukdar, Kaushik1 aNayak, Malaya, K.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/relativistic-coupled-cluster-study-baf-search-cp-violation01793nas a2200253   4500008004100000022001400041245010000055210006900155260000800224300000700232490000800239520093800247653002701185653001701212653002401229653002701253653002501280100002201305700002801327700002501355700001801380700001601398856012501414       2023                        eng d  a1432-881X00aRelativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics0 aRelativistic coupledcluster study of SrF for lowenergy precision  cFEB  a150 v1423 a<p>
	SrF, being a laser-coolable molecule, can be an interesting system for spectroscopic tests of fundamental physics. We present an electronic structure study of this molecule within the four-component relativistic coupled-cluster singles and doubles (RCCSD) framework and employ the RCCSD-based methods to compute its molecular-frame dipole moment and core properties such as hyperfine structure coupling constant and molecular P, T-odd electronic structure parameters that are of great importance for the high-precision tests of fundamental physics. The impact of basis set size, Hamiltonian and nuclear model on the property calculation of SrF is also investigated. The computed results are in good agreement with the available experimental values. The present study shows that the SrF molecule could be useful for high-precision molecular experiments to explore physics beyond the Standard Model of elementary particles.</p>
10aCoupled cluster theory10aCP violation10aHyperfine structure10aMolecular spectroscopy10aRelativistic effects1 aTalukdar, Kaushik1 aBuragohain, Haimyapriya1 aNayak, Malaya, K. K.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/relativistic-coupled-cluster-study-srf-low-energy-precision-tests-fundamental-physics