Author/Authors :
Ingrid and Kellِ، نويسنده , , Vladimir and Pyykkِ، نويسنده , , Pekka and Sadlej، نويسنده , , Andrzej J. and Schwerdtfeger، نويسنده , , Peter and Thyssen، نويسنده , , Jّrn، نويسنده ,
Abstract :
Quasirelativistic Douglas–Kroll calculations at levels up to CCSD(T), combined with the recent experimental zirconium nuclear quadrupole coupling constants for diatomic ZrO and ZrS, yield a Q(91Zr) of −176(3) millibarn (mb; 1 barn is 10−28 m2). This value is supported by fully relativistic CCSD(T) calculations using a slightly smaller basis. The new Q(Zr) is much smaller than the available `atomicʹ values of −206 to −257 mb.
