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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The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study.
TL;DR: An analysis of the interaction energy components for the systems considered indicates that the covalent character of the hydrogen bond is manifested by a markedly increased contribution of the delocalization term relative to the electrostatic interaction energy.
Journal ArticleDOI
Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.
TL;DR: The utility of cluster, two-body fragment, and combined cluster/fragment models and the reported scaling parameters on applications to 9-tert-butyl anthracene, several histidine co-crystals, benzoic acid and the C-nitrosoarene SnCl2(CH3)2(NODMA)2 are demonstrated.
Journal ArticleDOI
Dihydrogen bonds (A–H⋯H–B)
TL;DR: Theoretical calculations up to MP2/6/31G with BSSE correction are carried out on a series of A-H⋯H-B dihydrogen bonds (A = B, Li, Be; B = N, C).
Journal ArticleDOI
The Mechanism of the Stetter Reaction – A DFT Study
Kirsty J. Hawkes,Brian F. Yates +1 more
TL;DR: In this paper, a model of the asymmetric Stetter reaction has been investigated using DFT methods, in which the rate-determining C-C coupling of the Breslow intermediate and the Michael acceptor precedes final proton transfer.
Journal ArticleDOI
XPS Study of Interface and Ligand Effects in Supported Cu2O and CuO Nanometric Particles
TL;DR: An analysis of the changes in the photoemission parameters of copper in small particles of copper oxides deposited on silicon dioxide is reported, of relevance for investigations in the fields of heterogeneous catalysis and coordination chemistry.
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.
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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.