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 structure stability, and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2.
TL;DR: In this paper, the structure, infrared spectrum, and heat of formation of boron nitride (B2N, B2N−, BO, and B2O) have been studied ab initio.
Journal ArticleDOI
Accurate analytic He–H2 potential energy surface from a greatly expanded set of ab initio energies
TL;DR: In this article, a new set of 23'703 ab initio energies was computed for He-H2 geometries where the interaction energy was expected to be non-negligible.
Journal ArticleDOI
Intra- and intermolecular hydrogen bonding and conformation in 1-acyl thioureas: an experimental and theoretical approach on 1-(2-chlorobenzoyl)thiourea.
TL;DR: The vibrational analysis for the new 1-(2-chlorobenzoyl)thiourea species suggests that strong intramolecular interactions affect the conformational properties and the Natural Bond Orbital population analysis demonstrates that strong hyperconjugative remote interactions are responsible for both, intra and intermolescular interactions.
Journal ArticleDOI
Gas-Phase Thermochemistry of Iron Oxides and Hydroxides: Portrait of a Super-Efficient Flame Suppressant
C B. Kellogg,Karl K. Irikura +1 more
TL;DR: In this paper, a more complete and accurate characterization of the thermochemistry of iron oxides, hydrides, and hydroxides is required to improve kinetic flame models, and the predicted enthalpies and free energies of several FeOxHy species in methane flames are reported.
Journal ArticleDOI
A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure.
TL;DR: The physical basis and the corresponding computational protocol are described in necessary detail, and an application of the method to the dimerization of cyclopentadiene (up to 20 GPa) is reported.
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.