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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
Citations
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Use of locally dense basis sets for nuclear magnetic resonance shielding calculations
TL;DR: The locally dense basis set approach to the calculation of nuclear magnetic resonance shieldings is capable of determining chemical shieldings nearly as well as a calculation with a balanced basis set of quality equal to the locally dense set, but with considerable savings of CPU time.
Journal ArticleDOI
Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes
TL;DR: In this paper, a simple model of H2 desorption from the Si(100)2×1 surface was used to test the reliability of plane-wave and Gaussian-orbital based DFT methods for calculating reaction energies and activation barriers.
Journal ArticleDOI
Structures, bonding and energies of N6 isomers
TL;DR: The most stable N6 isomer, a twisted open-chain C2 structure, is 188.3 kcal/mol (MP4SDTQ/6-31G(d)//MP2(full)/6−31 G(d)) + ZPE(MP2/6 -31G (d)) as discussed by the authors.
Journal ArticleDOI
Photoelectron spectroscopy and ab initio study of the doubly antiaromatic B(6) (2-) dianion in the LiB(6) (-) cluster.
TL;DR: Comparing calculated detachment transitions from LiB(6) (-) and the experimental photoelectron spectra confirmed the C(2v) pyramidal global minimum structure, which was found to be the most stable at all levels of theory.
Journal ArticleDOI
The reactions of SO3 with HO2 radical and H2O···HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4
TL;DR: The influence of a single water molecule on the gas-phase reactivity of the HO(2) radical has been investigated by studying the reactions of SO(3) with theHO( 2) radical and with the H(2]O...HO(2), and the anharmonic vibrational frequencies are calculated to help with the possible experimental identification of some of these species.
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.
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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.