01405nas a2200157   4500008004100000245012600041210007300167260000800240520078100248100001501029700001701044700001601061700001401077700001201091856014401103       2017                        eng d00aElectron–nucleus scalar–pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework0 aElectron–nucleus scalar–pseudoscalar interaction in PbF Zvector   cMAY3 a<p>The scalar–pseudoscalar interaction constant of PbF in its ground state electronic configuration is calculated using the Z-vector method in the relativistic coupled-cluster framework. The precise calculated value is very important to set upper bound limit on (Formula presented.)-odd scalar–pseudoscalar interaction constant, ks, from the experimentally observed (Formula presented.)-odd frequency shift. Further, the ratio of the effective electric field to the scalar–pseudoscalar interaction constant is also calculated which is required to get an independent upper bound limit of electric dipole moment of electron, de, and ks and how these (de and ks) are interrelated is also presented here. © 2017 Informa UK Limited, trading as Taylor &amp; Francis Group</p>1 aSasmal, S.1 aTalukdar, K.1 aNayak, M.K.1 aVaval, N.1 aPal, S.  uhttps://library.ncl.res.in/content/electron%E2%80%93nucleus-scalar%E2%80%93pseudoscalar-interaction-pbf-z-vector-study-relativistic-coupled02065nas a2200145   4500008004100000022001400041245011200055210006900167260000800236490000700244520151500251100001401766700001401780856012501794       2023                        eng d  a1439-423500aEffect of protonation and deprotonation on electron transfer mediated decay and interatomic coulombic decay0 aEffect of protonation and deprotonation on electron transfer med  cJAN0 v243 a<p>
	Electronically excited atoms or molecules in an environment are often subject to interatomic/intermolecular Coulombic decay (ICD) and/or electron transfer mediated decay (ETMD) mechanisms. A few of the numerous variables that can impact these non-radiative decay mechanisms include bond distance, the number of nearby atoms or molecules, and the polarisation effect. In this paper, we have studied the effect of protonation and deprotonation on the ionization potential (IP), double ionization potential (DIP), and lifetime (or decay width) of the temporary bound state in these non-radiative decay processes. We have chosen LiH-NH3 and LiH-H2O as test systems. The equation of motion coupled cluster singles and doubles method augmented by complex absorbing potential (CAP-EOM-CCSD) has been used in calculating the energetic position of the decaying state and the system's decay rate. Deprotonation of LiH-NH3/LiH-H2O either from the metal center (LiH) or from ammonia/water lowers the IP and DIP compared to the neutral systems. In contrast, protonation increases these quantities compared to neutral systems. The protonation closes the inner valence state relaxation channels for ICD/ETMD. For example, the decay of the O-2s/N-2s state stops in protonated systems (LiH2+-H2O, LiH2+-NH3, and LiH-NH4+). Our study also shows that the efficiency, i. e., the rate of ICD/ETMD, can be altered by protonation and deprotonation. It is expected to have implications for chemical and biological systems.</p>
1 aKumar, R.1 aVaval, N.  uhttps://library.ncl.res.in/content/effect-protonation-and-deprotonation-electron-transfer-mediated-decay-and-interatomic