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J. W. McIver

Bio: J. W. McIver is an academic researcher. The author has contributed to research in topics: Fermi contact interaction & Poincaré–Lindstedt method. The author has an hindex of 2, co-authored 2 publications receiving 594 citations.

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TL;DR: In this article, a general method for quantum-mechanical study of physical properties of molecules involving polarization or distortion of the electronic structure is proposed, which consists of the calculation of self-consistent molecular orbital wavefunctions (single determinants) in the presence of small but finite perturbations.
Abstract: A general method is proposed for quantum‐mechanical study of physical properties of molecules involving polarization or distortion of the electronic structure. This consists of the calculation of self‐consistent molecular orbital wavefunctions (single determinants) in the presence of small but finite perturbations. The general theory of such methods is presented together with a preliminary discussion of numerical error.

404 citations

Journal ArticleDOI
TL;DR: In this paper, the finite pertubation method developed in the first series is applied to isotropic nuclear spin coupling constants, assuming that only a Fermi contact mechanism couples the electron and nuclear spins.
Abstract: The finite pertubation method developed in the first paper of this series is applied to isotropic nuclear‐spin coupling constants, assuming that only a Fermi contact mechanism couples the electron and nuclear spins. Results for some simple systems are calculated using self‐consistent molecular orbital methods involving the neglect of differential overlap, and on the basis of these results, certain points regarding the mechanisms of spin coupling are discussed. A detailed discussion of the sources and magnitudes of the errors is also presented.

195 citations


Cited by
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TL;DR: In this article, the Hartree-fock perturbation theory of magnetic susceptibility and magnetic shielding is developed using a basis set of gauge invariant atomic orbitals, which is used to calculate magnetic shielding and spin-rotation constants associated with the nuclei in LiH and HF giving results in good agreement with experimental values.
Abstract: Hartree‐Fock perturbation theory of magnetic susceptibility and magnetic shielding is developed using a basis set of gauge invariant atomic orbitals. The theory is used to calculate magnetic shielding and spin‐rotation constants associated with the nuclei in LiH and HF giving results in good agreement with experimental values.

1,073 citations

Journal ArticleDOI
TL;DR: In this article, three basis sets (minimal s −p, extended s−p, and minimal s -p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containing second-row atoms, and d functions are found to be essential in the description of both properties for hypervalent molecules and to be important in the calculations of two-heavy-atom bond lengths even for molecules of normal valence.
Abstract: Three basis sets (minimal s–p, extended s–p, and minimal s–p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containing second row atoms. d functions are found to be essential in the description of both properties for hypervalent molecules and to be important in the calculations of two‐heavy‐atom bond lengths even for molecules of normal valence.

575 citations

Journal ArticleDOI
TL;DR: In this paper, the authors calculated dipole moments and static dipole polarizabilities for neon and the molecules HF, H2O, NH3, CH4 and CO from SCF and correlated wavefunctions.
Abstract: Dipole moments and static dipole polarizabilities are calculated for neon and the molecules HF, H2O, NH3, CH4 and CO from SCF and correlated wavefunctions. The construction of appropriate gaussian-type basis sets is discussed and the convergence of the correlation contributions to the polarizability is analysed. The effect of vibrational averaging is also investigated. The polarizabilities as obtained from the coupled electron pair approximation (CEPA) with the most extended basis sets differ from experimental values by less than 1·5 per cent in all cases. The calculated polarizability anisotropies appear to be correct to about 5–15 per cent. The correlation contributions to the polarizabilities are found to vary from 3 to 12 per cent.

569 citations