Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF):Ab initiomolecular study

Abstract

The relativistic coupled-clusters method combined with the generalized relativistic effective core potential approach and nonvariational one-center restoration technique is applied to evaluation of parameters of the spin-rotational effective Hamiltonian in lead monofluoride to study the effects of violation of time-reversal invariance (T ) and space parity (P ) in PbF. The obtained hyperfine structure constants, A || = 9942 MHz and A ⊥ = −7174 MHz, are stable with respect to the improvement of the correlation treatment, and they are in very good agreement with the experimental data, A || = 10 147 MHz and A ⊥ = −7264 MHz [R. Phys. Rev. A 84, 022508 (2011); A. N. Petrov, L. V. Skripnikov, A. V. Titov, and R. J. Mawhorter, ibid. 88, 010501(R) ( 2013)]. This is essential to the important task of verifying the value of effective electric field E eff = 40 GV/cm, the parameter of P -odd interaction W P = −1213 Hz, and the parameter of T ,P -odd pseudoscalar-scalar electron-nucleus interaction W T ,P = 91 kHz, which are of primary interest in the Brief Report.

TaN molecule as a candidate for the search for aT,P-violating nuclear magnetic quadrupole moment

“…The effective electric field is rather strong (1.5 times more than that in HfF + [14,15] and similar to other considered transition elements compounds E eff (PbF) [36] and WC [33]) but about two times 20e-2c-CCSD(T), this work 3.19 1028 3.5 Experiment, [46] 3.20 ---…”

“…There is a number of systems on which experiments to search for T,P-odd effects have already been conducted or suggested and which are investigated theoretically and experimentally (HfF + [12][13][14][15][16][17][18], YbF [2,[19][20][21][22][23][24][25], ThO [3,[26][27][28][29][30][31], ThF + [13,32], WC [33,34], PbF [35][36][37][38], RaO [39,40], RaF [41,42], PtH + [16,43], etc.). Recently, TaN molecule was suggested as a new system to search for the T,P-odd MQM of the tantalum nucleus [44], where the molecule was marked as quite promising candidate to search for T,P violation in nuclear sector using molecules.…”

Enhanced effect of CP -violating nuclear magnetic quadrupole moment in a HfF+ molecule

“…[39]. GRECP and the restoration procedure were also successfully used for precise investigation of different diatomics [7,29,[40][41][42][43][44][45][46][47][48][49]. The two-step method allows one to consider high-order correlation effects and large basis sets with rather modest requirements to computer resources in comparison to 4-component approaches.…”

Расчет Химических Сдвигов Рентгеновских Эмиссионных Спектров Ниобия В Оксидах Ниобия(V) Относительно Металла-=sup=-*-=/Sup=-

“…Полученное представление матрицы плотности бы-ло использовано для расчета постоянных сверхтонкой структуры и других свойств атома в соединении с погрешностью 5−10% в работах [19][20][21][22].…”