TY - JOUR

T1 - An estimation of the contribution of Πg electronic states to magnetic shielding asymmetry in HD

AU - Golubev, Nikolai S.

AU - Shchepkin, Dmitry N.

PY - 2014

Y1 - 2014

N2 - To rationalize the recently found (Garbacz et al., 2012) [1] difference in magnetic shielding for H and D nuclei in HD, the contribution of excited Pi(g) states has been considered in combination with a symmetry breaking term in Hamiltonian as perturbation (Moss and Sadler, 1987) [2]. The first order perturbed wavefunctions for the ground and four lowest excited (1)Pi(g) states were estimated. The resulted difference, sigma(D) - sigma(H) = 0.009 ppm, is close to the experimental value, 0.012 ppm. In this approach, the effect is originated from nuclear mass dependence of matrix elements of the operator, describing the magnetic coupling of the ground and excited states. (C) 2013 Elsevier B. V. All rights reserved.

AB - To rationalize the recently found (Garbacz et al., 2012) [1] difference in magnetic shielding for H and D nuclei in HD, the contribution of excited Pi(g) states has been considered in combination with a symmetry breaking term in Hamiltonian as perturbation (Moss and Sadler, 1987) [2]. The first order perturbed wavefunctions for the ground and four lowest excited (1)Pi(g) states were estimated. The resulted difference, sigma(D) - sigma(H) = 0.009 ppm, is close to the experimental value, 0.012 ppm. In this approach, the effect is originated from nuclear mass dependence of matrix elements of the operator, describing the magnetic coupling of the ground and excited states. (C) 2013 Elsevier B. V. All rights reserved.

U2 - 10.1016/j.cplett.2013.11.048

DO - 10.1016/j.cplett.2013.11.048

M3 - Article

VL - 591

SP - 292

EP - 295

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -