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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Temperature Dependence of Proton NMR Chemical Shift As a Criterion To Identify Low-Barrier Hydrogen Bonds
Mireia Garcia-Viloca,Ricard Gelabert,Àngels González-Lafont,a and Miquel Moreno,José M. Lluch +4 more
TL;DR: In this paper, the NMR chemical shifts of the proton participating in the intramolecular hydrogen bond in a realistic model of hexabenzyloxymethyl-XDK [m-xylidenediamine-bis(Kemp's triacid)-imide] monoanion and hydrogen oxalate anion have been theoretically analyzed.
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Single-Conformation and Diastereomer Specific Ultraviolet and Infrared Spectroscopy of Model Synthetic Foldamers: α/β-Peptides
William H. James,Esteban E. Baquero,V. Alvin Shubert,Soo Hyuk Choi,Samuel H. Gellman,Timothy S. Zwier +5 more
TL;DR: Resonant two-photon ionization, UV hole-burning, and resonant ion-dip infrared spectroscopies have been used to record single-conformation infrared and ultraviolet spectra of three model synthetic foldamers with heterogeneous backbones, alpha/beta-peptides.
Journal ArticleDOI
Tetrahydroxy-p-benzoquinone as a source of polydentate O-donor ligands. Synthesis, crystal structure, and magnetic properties of the [Cu(bpy)(dhmal)]2 dimer and the two-dimensional [{SiW12O40}{Cu2(bpy)2(H2O)(ox)}2].16H2O inorganic-metalorganic hybrid.
Santiago Reinoso,Pablo Vitoria,Leire San Felices,Ainara Montero,Luis Lezama,Juan M. Gutiérrez-Zorrilla +5 more
TL;DR: A possible mechanism for the oxidation of the benzoquinone to give the croconate dianion, which undergoes further ring-opening oxidation to decompose into dihydroxymalonate and oxalate, is proposed.
Journal ArticleDOI
Anharmonic Vibrational Spectroscopy Calculations for Novel Rare-Gas-Containing Compounds: HXeH, HXeCl, HXeBr, and HXeOH
TL;DR: In this paper, a first-principles calculation of vibrational spectroscopy of HXeH, Xe−H stretching modes, and other fundamental modes was performed by combining ab initio codes with the vibrational self-consistent field (VSCF) method, and with its extension by perturbation theory (CC-VSCf).
Journal ArticleDOI
Theoretical study on the structure and cation-anion interaction of amino acid cation based amino acid ionic liquid [Pro]+[NO3]−.
TL;DR: The proline cation based amino acid ionic liquid [Pro]+[NO3]− was systematically studied by density functional theory at the B3LYP/6-311++G** level and the role that the proton transfer reaction may play in the physicochemical property change of the ionic liquids has been discussed.
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.