Journal ArticleDOI
Self‐Consistent Perturbation Theory. I. Finite Perturbation Methods
TLDR
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.read more
Citations
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Journal ArticleDOI
Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility
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.
Journal ArticleDOI
Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets
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.
Journal ArticleDOI
PNO-CI and PNO-CEPA studies of electron correlation effects
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.
Book ChapterDOI
119Sn-NMR Parameters
TL;DR: In this paper, the compilation and updation of 119Sn chemical shifts (δ 119Sn) from studies on organotin compound and inorganic tin compounds, indirect nuclear spin-spin couplings, relaxation mechanisms concerning the 119Sn nucleus, and experimental details for 1I9Sn-NMR measurements are discussed.
References
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Book
Methods of Mathematical Physics
Richard Courant,David Hilbert +1 more
TL;DR: In this paper, the authors present an algebraic extension of LINEAR TRANSFORMATIONS and QUADRATIC FORMS, and apply it to EIGEN-VARIATIONS.
Journal ArticleDOI
Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap
TL;DR: The Intermediate Neglect of Differential Overlap (INDO) method proposed in this article is an improvement over the CNDO method, in that atomic term-level splittings and unpaired spin distributions are better accommodated.
Journal ArticleDOI
Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures
TL;DR: In this paper, a general discussion of approximate methods for obtaining selfconsistent molecular orbitals for all valence electrons of large molecules is presented, and two schemes are found which are invariant to transformations among atomic orbitals on a given atom.
Journal ArticleDOI
Atomic polarizabilities and shielding factors
TL;DR: In this article, a detailed discussion of the methods of calculating atomic polarizabilities and shielding factors and the relationships between them are demonstrated, and a more accurate procedure, the coupled Hartree-Fock approximation, is described.
Journal ArticleDOI
Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule
TL;DR: In this article, the Hartree-Fock problem is solved in the presence of a perturbation term in the Hamiltonian to obtain the first-order perturbed wavefunction.