Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO

Žaucer, Matjaž; Pumpernik, D.; Hladnik, Milan; Ažman, A.

doi:10.1515/zna-1977-0505

Cited by 11 publications

(5 citation statements)

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“…In the absence of an experimental value, the calculation of χ iso for F 2 has received considerable attention. Estimations have ranged from −13.10 × 10 -6 (cgs) to −11.6 × 10 -6 for group additivity methods developed by Pascal and −9.48 × 10 -6 to −18.65 × 10 -6 for ab initio calculations. , Early ab initio calculations utilized small basis sets with a perturbed HF approach. They have had reasonable success in predicting other molecular properties of F 2 that have been experimentally measured. , Recent advances in density functional theory (DFT) have prompted a number of theoretical studies to calculate molecular magnetic properties chiefly driven by the demand to develop first-principles methods to simulate NMR spectra.…”

Section: Introductionmentioning

confidence: 99%

On the Magnetic Susceptibility of Fluorine

et al. 1999

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The isotropic magnetic susceptibility, χiso, for F2 has been measured experimentally for the first time and found to be (−9.627 ± 0.062) × 10-6 (cgs). The value was measured on a paramagnetic gas analyzer (PGA) configured to be compatible with the aggressive F2. The PGA was shown to respond linearly with χiso and was calibrated using the response from several pure gases and their literature χiso values. The major source of error in the analysis is the inaccuracy of the literature χiso values. The experimental result for F2 was compared to ab initio calculations using both Hartree−Fock (HF) theory and gradient-corrected density functional theory (DFT) theory with a variety of basis sets. DFT calculations were found to converge to a value much closer to the experimental value compared to HF calculations, underlining the importance of the many-electron correlation effect in F2.

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Section: Introductionmentioning

confidence: 99%

On the Magnetic Susceptibility of Fluorine

et al. 1999

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“…The BH molecule susceptibility and the screening constants of the B and H nuclei have been calculated, at the SCF level, using a finite perturbation method [ 6 ] . The BH internuclear distance has been taken equal to 2.329 a.u.…”

Section: Resultsmentioning

confidence: 99%

“…erg G-2 mol-') the xL and xII principal components (respectively perpendicular and parallel to the internuclear axis), the mean value = 5(2xI + xll) and the anisotropy AX = xII -xI of the BH molecule susceptibility tensor, obtained using the previously defined basis sets. The practical aspects of this calculation are detailed in [6]. The results of very extended field-independent basis set calculations are also given [12][13][14].…”

Section: Resultsmentioning

confidence: 99%

Basis-set effects on calculated molecular magnetic properties

Boucekkine-Yaker

Boucekkine

Berthier

1984

Int. J. Quantum Chem.

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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.

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“…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.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculation of magnetic susceptibilities and screening constants using gauge invariant Gaussian orbitals

Boucekkine-Yaker

Boucekkine

Žaucer³

et al. 1983

Int J of Quantum Chemistry

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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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Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO

Cited by 11 publications

References 0 publications

On the Magnetic Susceptibility of Fluorine

On the Magnetic Susceptibility of Fluorine

Basis-set effects on calculated molecular magnetic properties

Ab initio calculation of magnetic susceptibilities and screening constants using gauge invariant Gaussian orbitals

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