Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Reads0
Chats0
TLDR
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
More filters
Journal ArticleDOI
A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion
TL;DR: It is suggested that corrugation not only involves the material's stabilisation but also enhances the catalytic performance for the selective production of CO/CH3OH.
Journal ArticleDOI
Near‐Infrared Phosphorus‐Substituted Rhodamine with Emission Wavelength above 700 nm for Bioimaging
TL;DR: Because of the electron-accepting properties of the phosphorus moiety, PR exhibits extraordinary long-wavelength fluorescence emission, and is desirable for NIR-fluorescence imaging in vivo.
Journal ArticleDOI
Comparison of models to correlate electron density at the bond critical point and bond distance
TL;DR: In this article, the authors compared two models to correlate the electron density at the bond critical point with the bond distance and found that the double logarithmic model provided good results when individual bond types were correlated.
Journal ArticleDOI
Improving Platinum Catalyst Durability with a Doped Graphene Support
TL;DR: Using density functional theory, the binding energy between a platinum atom and five graphene surfaces, one pure, and four others singly doped with beryllium, boron, nitrogen, and oxygen, was calculated as discussed by the authors.
Journal ArticleDOI
The Generation of Aryl Anions by Double Electron Transfer to Aryl Iodides from a Neutral Ground-State Organic Super-Electron Donor
John A. Murphy,Shengze Zhou,Douglas W. Thomson,Franziska Schoenebeck,Mohan Mahesh,Stuart R. Park,Tell Tuttle,Leonard Berlouis +7 more
TL;DR: The first neutral organic molecule has been reported to achieve totally organic electron-transfer agents in the absence of photochemical activation, and this feat is reported to be completely unknown.
References
More filters
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.