Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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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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Measurement of long-range 1H-19F scalar coupling constants and their glycosidic torsion dependence in 5-fluoropyrimidine-substituted RNA.
Mirko Hennig,Markéta Munzarová,Wolfgang Bermel,Lincoln G. Scott,Vladimir Sklenar,James R. Williamson +5 more
TL;DR: A novel S3E-19F-alpha,beta-edited NOESY experiment is developed for quantitation of long-range scalar 5J(H1',F) couplings, where the J-couplings can be extracted from inspection of intraresidual (H1,H6) NOE cross-peaks.
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Experimental and theoretical study on corrosion inhibition performance of environmentally benign non-ionic surfactants for mild steel in 3.5% NaCl solution
Mohammad Mobin,Ruby Aslam +1 more
TL;DR: In this paper, Nalkyl-N′-glucosylethylenediamine with formula CnH2n+1NH(CH2)2NHCO(CHOH)4CH2OH (n = 10, 12), designated as Glu (n) were prepared and identified by FT-IR and 1H NMR.
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The Influence of the Leaving Group X (X=F, Cl, Br, I, OH) on the Carbenoid Nature of the Carbenoids LiCH 2 X and XZnCH 2 X—A Theoretical Study
TL;DR: In this paper, a quantum-chemical investigation showed that the reactions of carbenoids LiCH2X 1-X, X=F, Cl, Br, I and OH, with ethene 3 to cyclopropane 4+LiX profit from a weakening of the C-X bonds by the C−Li bonds in the carbenoid and in the complexes [1-X·3].
Journal ArticleDOI
Aerobic epoxidation of propene over silver (111) and (100) facet catalysts
TL;DR: In this article, the authors thank the Spanish Science and Innovation Ministry (MAT2011-28009 and Consolider Ingenio 2010-MULTICAT, CSD2 009-00050) and the Generalitat Valenciana (PROMETEO/2008/130) for financial support and Red Espanola de Supercomputacion (RES) and Centre de Calcul de la Universitat de Valencia for the computational facilities and technical assistance.
Journal ArticleDOI
Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.
TL;DR: The relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment is explored and Statistical cross-validation procedures are used to demonstrate the robustness of these fits.
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.