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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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Reaction paths for the dissociation ã 3A‘ CH2CO→X̃ 3B1 CH2 + X̃ 1Σ+ CO
TL;DR: In this article, an ab initio investigation of the (CIIs) in-plane bent 3A' CH2CO→X'3B1 CH2+X'1∑+CO dissociation paths has been performed.
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Infrared Spectra of Polycyclic Aromatic Hydrocarbons (PAHs)
TL;DR: In this article, the synthetic infrared spectra of polycyclic aromatic hydrocarbons containing up to 54 carbon atoms were computed for anions, neutrals, cations, and multiply charged cations.
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One-step solvothermal synthesis of high-emissive amphiphilic carbon dots via rigidity derivation.
Pei Zhao,Xuping Li,Glib V. Baryshnikov,Bin Wu,Hans Ågren,Hans Ågren,Junji Zhang,Liangliang Zhu +7 more
TL;DR: A chemical strategy that uses rigid molecules to straightforwardly construct amphiphilic carbon dots (ACDs) with high luminescence quantum yields (QYs) is reported.
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Interaction of a transition metal atom with intrinsic defects in single-walled carbon nanotubes.
TL;DR: The results shed light on the nature of the interaction of the transition metal with defects in SWNT, an important topic to the many aspects of carbon nanotubes interacting with transition metals.
Journal ArticleDOI
Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method
TL;DR: In this paper, a method for calculating the analytical energy gradient of the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC-CI (configuration interaction) method was formulated and implemented.
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.