Susceptibility and magnetic shieldings of the BH molecule

Magnetic susceptibility of the BH molecule

“…The diamagnetic susceptibility, Z ~, is in good agreement with reference values for both gauge origins. Our results can also be compared with a recent calculation [22] using finite perturbation method and gauge invariant atomic orbitals. Although in our basis set the number of virtual orbitals is not sufficient to guarantee gauge invariance the error does not seem to be very important.…”

Induced Orbital Paramagnetism and Paratropism in Closed-Shell Molecules

“…Quite remarkably, temperature-independent paramagnetism has also been predicted for closed-shell diatomic molecules with six valence electrons, boron monohydride BH, [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] the CH + cation, 15,17,18 and the BeHanion. 17,18 Paramagnetic contributions to the out-of-plane component of the magnetic susceptibility tensor arise from ring currents sustained by the π electrons in monocyclic conjugated hydrocarbons, for instance, cyclobutadiene C 4 H 4 , 19,20 and in flattened cyclo-octatetraene (COT) C 8 H 8 annelated with perfluorocyclobuteno moieties 21 and with bicyclo[2.1.1] hex-2-ene groups.…”

Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?

“…47 A systematic study of molecular response to intense magnetic fields in the lower limit of the intermediate regime has recently been undertaken to rationalize the phenomenology induced in the electron distribution of diamagnetic atoms and molecules: a computational approach to nonlinear magnetic field dependence of magnetic susceptibility and electric and magnetic nuclear shielding has been developed in a series of papers within the framework of the Rayleigh-Schro ¨dinger perturbation theory, allowing for the conventional common origin (CO) choice, gaugeless basis sets, and coupled Hartree-Fock approximation. [48][49][50][51][52][53][54][55] The present study attempts to evaluate fourth-rank hypermagnetizability and nuclear magnetic hypershielding tensors in some closed-shell systems characterized by induced orbital paramagnetism, 56 the BH molecule, [56][57][58][59][60][61][62][63][64][65][66][67][68][69] the CH + cation, [68][69][70] and two planar unsaturated hydrocarbons exhibiting π paramagnetism, cyclobutadiene C 4 H 4 , 71,72 and flattened cy- 74,75 The scope of the present research is (i) to investigate the reliability and the limits of approaches neglecting contributions higher than a cubic response's; (ii) to compare fourth-rank hypermagnetizabilities and hypershieldings as properties suitable for experimental detection of nonlinear behavior; (iii) to estimate the contribution of electron correlation to fourth-rank magnetic tensors via density functional theory (DFT), allowing for the Keal-Tozer KT3 functional; 76,77 and (iv) to investigate whether induced orbital paramagnetism can be controlled by applying a magnetic field of increasing strength.…”

“…The present study attempts to evaluate fourth-rank hypermagnetizability and nuclear magnetic hypershielding tensors in some closed-shell systems characterized by induced orbital paramagnetism, the BH molecule, − the CH + cation, − and two planar unsaturated hydrocarbons exhibiting π paramagnetism, cyclobutadiene C 4 H 4 , , and flattened cyclo-octatetraene (COT) C 8 H 8 . A “clamped” planar structure of COT is annelated with perfluorocyclobuteno moieties and with bicyclo[2.1.1] hex-2-ene groups. , …”