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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π-Conjugation Enables Ultra-High Rate Capabilities and Cycling Stabilities in Phenothiazine Copolymers as Cathode-Active Battery Materials
TL;DR: In recent years, organic battery cathode materials have emerged as an attractive alternative to metal oxide-based cathodes as discussed by the authors, and organic redox polymers that can be reversibly oxidized are particularly p...
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Reactions of Laser-Ablated Copper Atoms with Dioxygen. Infrared Spectra of the Copper Oxides CuO, OCuO, CuOCuO, and OCuOCuO and Superoxide CuOO in Solid Argon
TL;DR: In this article, a simple addition product CuOO is characterized by O−O and Cu−O stretching frequencies at 1089.6 and 550.4 cm-1, isotopic shifts, and DFT calculations.
Journal ArticleDOI
Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere.
TL;DR: Insight is provided into the decay of (CH3)2COO in the atmosphere, and an illustration of how to use theoretical methods to predict quantitative rate constants of medium-sized Criegee intermediates is provided.
Journal ArticleDOI
Effect of Adjoining Aromatic Ring upon Excited State Proton Transfer. o-Hydroxybenzaldehyde
TL;DR: The ground and first few excited states of o-hydroxybenzaldehyde (oHBA) were computed at the CIS and MP2/CIS levels with a 6-31+G** basis set, with emphasis on its intramolecular H-bond.
Journal ArticleDOI
Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes.
TL;DR: Reductive beta-hydride elimination provides the lowest-energy route and explains the published kinetic isotope effect, activation enthalpy, reaction orders, and dependence of rate on carboxylate pK(a).
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.
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.