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
Citations
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Gas phase reaction of nitric acid with hydroxyl radical without and with water. A theoretical investigation.
Javier González,Josep M. Anglada +1 more
TL;DR: The gas phase reaction between nitric acid and hydroxyl radical, without and with a single water molecule, has been investigated theoretically using the DFT-B3LYP, MP2, QCISD, and CCSD(T) theoretical approaches with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets.
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A Theoretical Computation of the Aromaticity of (Benzene)Cr(CO)3 Compared to Benzene Using the Exaltation of Magnetic Susceptibility Criterion and a Comparison of Calculated and Experimental NMR Chemical Shifts in These Compounds
D. V. Simion,Ted S. Sorensen +1 more
TL;DR: In this paper, a theoretical calculation of the aromaticity of benzene relative to (benzene)Cr(CO)3 (1) based on the exaltation of magnetic susceptibility criterion was carried out using ab initio MO theory.
Journal ArticleDOI
Hole localization in [AlO4]0 defects in silica materials
TL;DR: The BB1K method is significantly more reliable and more accurate than the standard density-functional theory (DFT) functionals at reproducing the localized spin density on one oxygen atom and the hyperfine coupling constants associated with the hole, clearly outperforming the CIS method and other DFT calculations available in the literature.
Journal ArticleDOI
The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital+molecular orbital) methods
Thom Vreven,Keiji Morokuma +1 more
TL;DR: In this article, the IMOMO (integrated molecular orbital+molecular orbital) method was used to accurately calculate and compare with the experiment for the single-bond C-H and C-C bond dissociation energies of a series of hydrocarbons, R1−R2→R1+R2, where R1 is H or CH3, while the largest R2 considered is 1,1-diphenylethyl, C(C6H5)2(CH3).
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Free Energetics of NaI Contact and Solvent-Separated Ion Pairs in Water Clusters
TL;DR: In this article, the thermodynamic stability of NaI salt ion pairs in water clusters was investigated by means of ion pair potential of mean force calculations employing Monte Carlo simulations with model pote...
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.
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. 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.