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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Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)
TL;DR: Most variants of density functional theory yield a proton transfer barrier in (F…H…F) − which is considerably smaller than the best correlated conventional ab initio results, with a large polarized basis set as mentioned in this paper.
Journal ArticleDOI
Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters
TL;DR: In this paper, the atomization energy of aluminum clusters (Al2−Al7) was calculated with several multilevel methods, including MCG3/3 and G3X, that have been previously shown to provide high accuracy for atomization energies.
Journal ArticleDOI
Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals
Minju Lee,Saskia G. Zimmermann-Steffens,J. Samuel Arey,J. Samuel Arey,Kathrin Fenner,Kathrin Fenner,Urs von Gunten,Urs von Gunten,Urs von Gunten +8 more
TL;DR: Good correlations were also observed between kO3 predictions by quantum molecular orbital descriptors in this study and by the Hammett (σ) and Taft (σ*) constants from previously developed quantitative structure-activity relationship (QSAR) models.
Journal ArticleDOI
Carbenes and Silylenes as Hydrogen Bond Acceptors
Ibon Alkorta and,José Elguero +1 more
TL;DR: A theoretical study of the capability of carbenes and silylenes as hydrogen bond acceptors has been carried out in this article, where the topology of the electron density of the HB complexes has been characterized using the AIM methodology.
Journal ArticleDOI
Ab initio and NMR study of peroxynitrite and peroxynitrous acid: Important biological oxidants
Hui Hsu Tsai,Tracy P. Hamilton,Jyh Hsin M. Tsai,Mark van der Woerd,Joseph G. Harrison,Michael J. Jablonsky,Joseph S. Beckman,Willem H. Koppenol +7 more
TL;DR: In this paper, the peroxy isomers of nitrate and nitric acid, peroxynitrite and peroxideynitrous acid, were compared with the observed Raman and 15N NMR spectra.
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.
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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.
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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.