Calculations of 17O nuclear quadrupole coupling constants

Prediction of11B Quadrupole Coupling Constants in Molecules

“…in a series of papers, have shown that the basis set must be of high quality principally in the area of the nucleus of CALCULATIONS interest, and that smaller bases may be used on atoms further removed. These authors have applied this method with good results to calculation of the molecular efg for 2 H (2, 3), 7 Li Following a procedure similar, for example, to that of Eggenberger et al (7), we take eQ/h in Eq. [1] as a best-(4), 14 N (5, 6), and 17 O (7).…”

Calculation of Quadrupole Coupling Constants: From Gas to Liquid

“…The same approach as for the D Q CC was applied to the 17O Q CC in liquid water [8]. As the mechanism leading to the efg at 170 is quite different than for deuterium, all the different tests like dependence on cluster size, on the potential etc.…”

“…Together with the nuclear quadrupole moment of 21Ne this leads to a fluctuating nuclear quadrupole coupling and hence to spin-lattice relaxation. U nder extreme narrowing conditions the spin-lattice relaxation time Tx is obtained from equation [29] Relaxation Time (s) where / = | is the spin of 21Ne, Q is the nuclear quadrupole moment of 21Ne and r eff, an effective cor relation time is given by Teff=f <V(0) v(t)>KV(0) V(0)>dr, (5) with <K(0) V (t)) being the time correlation function of the field gradient in a laboratory coordinate system. The greater the coupling and the longer the effective correlation time, the shorter is the relaxation time.…”

“…We will p o in t o u t a m odel for D couplings [2] an d a tran sfo rm atio n p roblem [10], know ledge of w hich m ight be of som e interest to the experim entalist. In a second p art, a new ap p ro a ch to calculate D [6,7] an d 170 [8] couplings o f liquid w ater will be discussed. In this, configurations of b ulk w ater are p rod u ced in a m olecular dynam ics sim ulation.…”

“…Studies of D [2],7Li [3], 14N [4] and 170 [5] els. In the second case, how ever, electron co rrelatio n should be included in the calculations.…”