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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
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Extensive theoretical studies of a new energetic material: Tetrazino-tetrazine-tetraoxide (TTTO)
TL;DR: The high heat of formation, the high density, the planar nonpolar electronic structure, and the perfect oxygen balance lead TTTO be a very promising HEDM with exceptional performance.
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THE 5.25 AND 5.7 μm ASTRONOMICAL POLYCYCLIC AROMATIC HYDROCARBON EMISSION FEATURES
C. Boersma,Andrew Mattioda,Andrew Mattioda,Charles W. Bauschlicher,Els Peeters,Els Peeters,Alexander G. G. M. Tielens,Alexander G. G. M. Tielens,Louis J. Allamandola +8 more
TL;DR: In this paper, a study involving both laboratory and theoretical analysis of the fundamentals of PAH spectroscopy that produce features in this region and use these to analyze the astronomical spectra was conducted.
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Role of Intramolecular Hydrogen Bonds in the Intermolecular Hydrogen Bonding of Carbohydrates
TL;DR: In this paper, the influence of cooperativity in the binding energy of hydrogen-bonded intermolecular interactions of carbohydrates is examined with ab initio quantum mechanical and density functional methods.
Journal ArticleDOI
The Importance of Peroxy Radical Hydrogen-Shift Reactions in Atmospheric Isoprene Oxidation.
TL;DR: Using a high-level multiconformer transition state theory (MC-TST) approach, recommended temperature dependent reaction rate coefficients for a number of the H-shift reactions in the isoprene oxidation mechanism are determined and it is found that most of the aldehydic and α-hydroxy H-shifts have rate constants that make them competitive with bimolecular reactions inThe atmosphere under typical atmospheric conditions.
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Mechanism-Guided Development of a Highly Active Bis-thiourea Catalyst for Anion-Abstraction Catalysis
TL;DR: The rational design of a linked, bis-thiourea catalyst with enhanced activity relative to monomeric analogues in a representative enantioselective anion-abstraction reaction is described.
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.
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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.