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Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
P.C. Hariharan,John A. Pople +1 more
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In this paper, a simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions was used to predict equilibrium geometries for the ground and some low-lying excited states of AHn molecules and cations where A is carbon, nitrogen, oxygen or fluorine.Abstract:
A simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions (6–31G*) is used to predict equilibrium geometries for the ground and some low-lying excited states of AHn molecules and cations where A is carbon, nitrogen, oxygen or fluorine. The results are shown to be close to the limit for single determinant wave functions in cases where corresponding computations with more extensive bases are available. Comparison with experimental results also shows good agreement although a systematic underestimation of bond lengths up to 3 per cent is evident. For systems where no experimental data are available, the results provide predictions of equilibrium geometry.read more
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AB INITIO Molecular Orbital Theory
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References
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Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.
Journal ArticleDOI
Atomic Shielding Constants
TL;DR: In this article, simple rules are set up giving approximate analytic atomic wave functions for all the atoms, in any stage of ionization, in analogy with the method of Zener for the atoms from Li to F, and these are applied to x-ray levels, sizes of atoms and ions, diamagnetic susceptibility, etc.
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