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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On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes
TL;DR: In this paper, density functional theory (DFT) calculations and classical molecular dynamics simulations have been performed to gain insight into the difference in cycling behaviors between the ethylene carbonate (EC)-based and the propylene carbonates (PC)-based electrolytes in lithium-ion battery cells.
Journal ArticleDOI
The Infrared Spectrum of Al2H6 in Solid Hydrogen
Lester Andrews,Xuefeng Wang +1 more
TL;DR: The Al2H6molecule is identified by seven new infrared absorptions that are accurately predicted by quantum chemical calculations for dibridged Al1H6, a molecule that is isostructural with diborane.
Journal ArticleDOI
Abinitio study of boron, nitrogen, and boron–nitrogen clusters. I. Isomers and thermochemistry of B3, B2N, BN2, and N3
TL;DR: In this article, the relative stability of the isomers was determined using full fourth-order Mo/ller-Plesset theory, both with and without spin projection, as well as coupled cluster methods.
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H2XO and (CH3)2XO Compounds (X = C, Si, Ge, Sn, Pb): Double Bonds vs Carbene-Like StructuresCan the Metal Compounds Exist at All?
TL;DR: The relative stabilities of the R2XO, trans-RXOR, and cis-RxOR isomers were investigated by ab initio and DFT pseudopotential calculations as discussed by the authors.
Journal ArticleDOI
Relative Stabilities of Three Low-Energy Tautomers of Cytosine: A Coupled Cluster Electron Correlation Study
TL;DR: In this article, high-level quantum chemical calculations have been carried out in an effort to reinvestigate the relative stabilities of the three lowest-lying tautomers of cytosine.
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.