Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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TLDR
In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
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Energetics of proton transfer in liquid water. I. Ab initio study for origin of many-body interaction and potential energy surfaces
Tamiki Komatsuzaki,Iwao Ohmine +1 more
TL;DR: In this article, the authors investigated the energy properties of proton transfer in liquid water by using ab initio calculation and found that up to three-body molecular interaction is essential to describe the potential energy surface.
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Infrared Spectra of M(OH)1,2,3 (M = Mn, Fe, Co, Ni) Molecules in Solid Argon and the Character of First Row Transition Metal Hydroxide Bonding
Xuefeng Wang,Lester Andrews +1 more
TL;DR: Mulliken and natural charge distributions indicate significant electron transfer from metal d orbitals to OH ligands that decreases from Sc to Zn, suggesting that the early transition metal hydroxides are more ionic and that the later transition metal Hydroxide molecules are more covalent.
Journal ArticleDOI
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al).
Louis Vanduyfhuys,Toon Verstraelen,Matthias Vandichel,Michel Waroquier,Veronique Van Speybroeck +4 more
TL;DR: A force field is proposed for the flexible metal-organic framework MIL-53(Al), which is calibrated using density functional theory calculations on nonperiodic clusters, and predicts geometries and cell parameters that compare well with the experimental values both for the large and narrow pore phases.
Journal ArticleDOI
Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches
Kestutis Aidas,Andreas Møgelhøj,Hanna Kjær,Christian B. Nielsen,Kurt V. Mikkelsen,Kenneth Ruud,Ove Christiansen,Jacob Kongsted +7 more
TL;DR: The gas-to-aqueous solution shifts of the 17O and 13C NMR isotropic shielding constants for the carbonyl chromophore in formaldehyde and acetone are investigated and supermolecular results based on geometry-optimized molecular structures are presented.
Journal ArticleDOI
Reactions of Laser-Ablated Cobalt Atoms with O2. Infrared Spectra of Cobalt Oxides in Solid Argon
TL;DR: The linear OCoO molecule was characterized by oxygen-18 substitution in strong as mentioned in this paper, where the linear dioxide, the monoxide, and the rhombic (CoO)2 dimer molecules were obtained by laser-ablated Co atoms.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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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.
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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. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
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.