01609nas a2200193   4500008004100000022001400041245012300055210006900178260008700247300001100334490000800345520084000353100001801193700002001211700002201231700001801253700001601271856012801287       2015                        eng d  a0021-960600aCalculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework0 aCalculation of PTodd interaction constant of PbF using Zvector m  a1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScAUG  a0841190 v1433 a<p>The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single-and double-excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A(parallel to)) of Pb-207 in PbF to test the accuracy of the wavefunction obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the ``atom in compound'' properties. (C) 2015 AIP Publishing LLC.</p>1 aSasmal, Sudip1 aPathak, Himadri1 aNayak, Malaya, K.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/calculation-pt-odd-interaction-constant-pbf-using-z-vector-method-relativistic-coupled-101296nas a2200181   4500008004100000245013600041210006900177260000800246300001400254490000800268520061000276100001800886700002200904700002200926700001800948700001600966856013200982       2016                        eng d00aCalculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework0 aCalculation of hyperfine structure constants of small molecules   cOCT  a1671-16750 v1283 aThe Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.1 aSasmal, Sudip1 aTalukdar, Kaushik1 aNayak, Malaya, K.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/calculation-hyperfine-structure-constants-small-molecules-using-z-vector-method-relativistic01900nas a2200181   4500008004100000022001400041245011100055210006900166260000800235490000700243520124500250100002201495700001801517700002201535700001801557700001601575856012701591       2018                        eng d  a2469-992600aCorrelation trends in the magnetic hyperfine structure of atoms: a relativistic coupled-cluster case study0 aCorrelation trends in the magnetic hyperfine structure of atoms   cAUG0 v983 a<p>The role of electron correlation in the hyperfine structure of alkali metals and alkaline earth metal monopositive ions in their ground electronic configuration is investigated using the Z-vector method in a relativistic coupled-cluster regime within the singles and doubles approximation. The systematic effects of core-correlating functions, polarization of core electrons, and high-lying virtual functions on core electrons correlation are studied. The study reveals that the core-correlating function plays a significant role in core polarization and thus is very important for precise calculation of the wave function near the nuclear region. The inner-core electrons (1s-2p) require very high virtual energy functions for proper correlation. Therefore, the all-electron correlation treatment and the inclusion of higher-energy virtual functions are the key factors for precise calculation of the hyperfine structure constant of atoms. Our calculated values are in excellent agreement with the available experimental values, which also implies that the wave function produced by the Z-vector method is accurate enough for further calculation of the parity- and time-reversal symmetry-violating properties in atoms and molecules.</p>1 aTalukdar, Kaushik1 aSasmal, Sudip1 aNayak, Malaya, K.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/correlation-trends-magnetic-hyperfine-structure-atoms-relativistic-coupled-cluster-case