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
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Synthesis, structure, and reactivity of the first kinetically stabilized silanethione
TL;DR: Diaryltetrathiasilolanes 2a,b were obtained by thermal reaction of dihydrosilane 3a with elemental sulfur, reaction of highly hindered disilene 4 with sulfur, or reduction of dibromosilane 6 followed by addition of sulfur as discussed by the authors.
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Resonant ion-dip infrared spectroscopy of the S4 and D2d water octamers in benzene-(water)8 and benzene2-(water)8
Christopher J. Gruenloh,Joel R. Carney,Fredrick C. Hagemeister,Caleb A. Arrington,Timothy S. Zwier,Sharon Y. Fredericks,John T. Wood,Kenneth D. Jordan +7 more
TL;DR: In this article, the hydrogen-bonding topology of two isomers of the benzene-water-8 and (benzene)2(water)8 gas-phase clusters was characterized using density functional theory (DFT).
Journal ArticleDOI
Infrared and ultraviolet spectroscopy of water-containing clusters of indole, 1-methylindole, and 3-methylindole
Joel R. Carney,Timothy S. Zwier +1 more
TL;DR: In this paper, a combination of resonant two-photon ionization (R2PI), resonant ion-dip infrared spectroscopy (RIDIRS), and infrared−ultraviolet (IR−UV) hole-burning spectroscopic analysis is used to characterize the hydrogen-bonding topologies.
Journal ArticleDOI
Experimental (SERS) and theoretical (DFT) studies on the adsorption behaviors of L-cysteine on gold/silver nanoparticles
Cuiyu Jing,Yan Fang +1 more
TL;DR: In this paper, the adsorption behaviors of l -cysteine molecules on gold/silver nanoparticles were studied using surface-enhanced Raman scattering (SERS) spectra and density functional theory (DFT).
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Theoretical Evidence of Aromaticity in X3− (X = B, Al, Ga) Species
TL;DR: In this article, the electronic structure and chemical bonding of the B3−, Al3− and Ga3− anions, and the gas phase NaB3, NaAl3, and NaGa3 molecules were investigated.
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.