Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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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
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Observed and Calculated Infrared Spectra of Pd(H2)1,2,3 Complexes and Palladium Hydrides in Solid Argon and Neon
TL;DR: In this paper, the infrared absorptions are assigned to Pd(H2) on the basis of the HD and D2 shifts and DFT frequency calculations, which are characterized by 2971, 1507, and 950 cm-1 fundamental frequencies.
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Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion
TL;DR: In this article, the pole expansion plus selected inversion (PEpSI) technique was applied to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization.
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Fluorescence resonance energy transfer from a bio-active imidazole derivative 2-(1-phenyl-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol to a bioactive indoloquinolizine system.
Jayaraman Jayabharathi,Venugopal Thanikachalam,Marimuthu Venkatesh Perumal,Natesan Srinivasan +3 more
TL;DR: Fluent (Forster) resonance energy transfer process from PIPP to a potent bioactive indoloquinolizine molecule was studied and it is argued that long-range dipole-dipole interaction is operating for the energy transfer mechanism.
Journal ArticleDOI
Experimental (SERS) and theoretical (DFT) studies on the adsorption of p-, m-, and o-nitroaniline on gold nanoparticles.
Wenqiang Ma,Yan Fang +1 more
TL;DR: It was found that the adsorption behavior of molecules was greatly affected by the surface characteristic of the substrate and the surface configuration of the adsorbate, indicating that the behavior of p-, m-, and o-nitroaniline adsorbed on gold nanoparticles coated on filter paper was different from that in gold aqueous colloids.
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N-representability and variational stability in natural orbital functional theory
John M. Herbert,John E. Harriman +1 more
TL;DR: In this article, it is shown that half of the parallel-spin eigenvalues of the reconstructed two-electron density matrix are necessarily negative, and that these spurious negative eigen values lower the electronic energy substantially.
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.