The magnetic susceptibility of the BH molecule and the screening constants of its nuclei have been calculated by the finite perturbation SCF method, using London field-dependent atomic orbitals. Several sets of contracted Gaussian functions have been used. The split valence triple-zeta basis set augmented with bond functions and lone-pair functions gave good results with regard to accuracy and computer time. The calculated quantities are close to those obtained by other authors using very large field-independent basis sets.
The magnetic susceptibility and screening constant tensors are calculated using an ub initio finite perturbation SCF method, with gauge invariant Gaussian orbitals. The isoelectronic BH, BeH-, and CH+ molecules have been studied. The calculated values for BH are relatively different from those obtained by other methods. The CH+ molecule seems to exhibit a stronger temperature independent paramagnetism than BH, while the BeH-tnolecule would be diamagnetic. The screening constants of the heavy atom of thcse molecules prescnt a similar variation.The BH molecule seems to represent an interesting case of temperature independent paramagnetism. Its susceptibility and the screening constants of the H and B nuclei, have been calculated by various methods [ 1-51, The AIH molecule has also been studied, and its magnetic properties partly prescnt some analogy with those of BH [ 6 ] .It seemed interesting to us to treat other molecules isoelectronic of BH like BeHand C H + in order to study them when this phenomenon occurs.Finite perturbation SCF method with gauge invariant contracted Gaussian orbitals (GIGO) [3,7] has been used throughout this work. The calculated susceptibilities and screening constants are then strictly gauge invariant.The calculations have been carried out using Huzinaga-type [XI double 7eta splitvalence contracted Gaussian basis sets [ 3 s 2 p ] for the heavy atom, and [ 2 s ] for hydrogen, corrected with gauge factors. The three molecules under consideration, were treated with fixed interatmic distances of 2.500, 2.329, and 2.1 37 a.u., respectively, for BeH-, BH, and CH+.In Table I, we compare the values of the magnetic susceptibilities of BH calculated by different methods.
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