Reappraisal of nuclear quadrupole moments of atomic halogens via relativistic coupled cluster linear response theory for the ionization process.
作者： Rajat K. Chaudhuri , Sudip Chattopadhyay , Uttam Sinha Mahapatra
DOI: 10.1021/JP408645G
关键词:
摘要: The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of (35)Cl, (79)Br, and (127)I nuclei. EFGs resulting from these calculations are combined experimental nuclear quadrupole coupling constants (NQCC) determine moments (NQM), Q halide Our estimated NQMs [(35)Cl = -81.12 mb, (79)Br 307.98 -688.22 mb] agree well new atomic values -81.1(1.2), 302(5), -680(10) obtained via Fock space multireference method Dirac-Coulomb-Breit Hamiltonian. Although our Q((79)Br) value deviates accepted reference 313(3) it agrees recently recommended value, 308.7(20) mb. Good agreement current data indicates accuracy proposed for halogen nuclei lends credence results CCLRT approach. electron affinities yielded by this no extra cost also in good values, which bolster belief that derived here reliable.
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