Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Reads0
Chats0
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
More filters
Journal ArticleDOI
Fragmentation of small silicon clusters
TL;DR: In this article, the ground state binding energies of small silicon clusters were used to interpret the results of recent photofragmentation experiments on the ionic silicon clusters up to Si 20 +.
Journal ArticleDOI
Formic and acetic acids in a nitrogen matrix: Enhanced stability of the higher energy conformer.
TL;DR: This model is in agreement with the observed differences in the IR spectra in nitrogen and argon matrices, in particular, the relative frequencies of the νOH and τCOH modes and the relative intensities of theλOH and νC=O bands.
Journal ArticleDOI
Inner-Sphere Activation, Outer-Sphere Catalysis: Theoretical Study on the Mechanism of Transfer Hydrogenation of Ketones Using Iron(II) PNNP Eneamido Complexes
TL;DR: In this paper, the authors studied the mechanism of transfer hydrogenation (TH) in silico using density functional theory (DFT) with the Fe(II) PNNP bis(eneamido) model complexes.
Journal ArticleDOI
Abinitio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces
TL;DR: In this article, the relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2•hydrogen shift reactions have been examined using fourth-order Mo/ller-Plesset perturbation theory and a variety of basis sets.
Journal ArticleDOI
Structure and fundamental vibrations of phenoxyl radical
TL;DR: In this paper, the geometry and harmonic force field of the phenoxyl radical were determined by ab initio calculations of the electronic structure of the radical by using multiconfigurational self-consistent field orbitals.
References
More filters
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.