00680nas a2200181   4500008004100000245011800041210006900159260000800228300002300236490000700259100002000266700001700286700001800303700001600321700001800337700001600355856012700371       2014                        eng d00aRelativistic equation-of-motion coupled-cluster method for the double-ionization potentials of closed-shell atoms0 aRelativistic equationofmotion coupledcluster method for the doub  cJUL  aArticle No. 0105010 v901 aPathak, Himadri1 aGhosh, Aryya1 aSahoo, B., K.1 aDas, B., P.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/relativistic-equation-motion-coupled-cluster-method-double-ionization-potentials-closed01953nas a2200169   4500008004100000022001400041245013000055210006900185260000900254300001100263490000800274520132000282100001601602700001701618700001801635856013001653       2024                        eng d  a0021-960600aRelaxation of the 2a1 ionized water dimer: an interplay of intermolecular Coulombic decay (ICD) and proton transfer processes0 aRelaxation of the 2a1 ionized water dimer an interplay of interm  cJUN   a2143020 v1603 a<p>
	This article investigates the relaxation dynamics of the ionized 2a(1) state of a water molecule within a water dimer. The study was motivated by findings from two previous pieces of research that focused on the relaxation behaviors of the inner-valence ionized water dimer. The present study discloses an observation indicating that water dimers display specific fragmentation patterns following inner-valence ionization, depending on the position of the vacancy. Vacancies were created in the 2a(1) state of the proton-donating water molecule (PDWM) and proton-accepting water molecule (PAWM). Utilizing Born-Oppenheimer molecular dynamics simulations, the propagation of the 2a(1) ionized state was carried out for both scenarios. The results revealed proton transfer occurred when the vacancy resided in the PDWM, accompanied by the closing of decay channels for O-H bond distance (RO-H) &gt; 1.187 &amp; Aring; (matching Richter et al.'s findings). Conversely, when vacancy was on PAWM, we observed no closing of decay channels (aligning with Jahnke et al.'s findings). This difference translates to distinct fragmentation pathways. In PDWM cases, 2a(1) state ionization leads to H3O+ -OH center dot formation. In contrast, PAWM vacancies result in decay pathways leading to H2O+-H(2)O(+ )products.</p>
1 aKumar, Ravi1 aGhosh, Aryya1 aVaval, Nayana  uhttps://library.ncl.res.in/content/relaxation-2a1-ionized-water-dimer-interplay-intermolecular-coulombic-decay-icd-and-proton