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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Intramolecular cyclization of delta-iminoacetylenes: a new entry to pyrazino[1,2-a]indoles.
Giorgio Abbiati,Antonio Arcadi,Alessandra Bellinazzi,Egle M. Beccalli,Elisabetta Rossi,Simona Zanzola +5 more
TL;DR: TiCl4 proved the catalytic system of choice to achieve pyrazinoindoles in satisfactory yields starting from 1-alkynyl-2-acetylindoles and 1-alksynyl -2-benzoylindole derivatives and also in these cases, microwave heating contributed to faster reactions and improved yields.
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Efficient Bimolecular Mechanism of Photochemical Hydrogen Production Using Halogenated Boron-Dipyrromethene (Bodipy) Dyes and a Bis(dimethylglyoxime) Cobalt(III) Complex
Randy P. Sabatini,Brian M. Lindley,Theresa M. McCormick,Theodore Lazarides,William W. Brennessel,David W. McCamant,Richard Eisenberg +6 more
TL;DR: This system, containing discrete chromophore and catalyst, is more active than similar linked Bodipy-Co(dmg)2 dyads recently published, which, in conjunction with other measurements, suggests that the nominal dyads actually function bimolecularly.
Journal ArticleDOI
On pka matching as a requirement to form a low-barrier hydrogen bond. a theoretical study in gas phase
TL;DR: Theoretical calculations in the gas phase on a series of intermolecular complexes formed between 1-methylimidazole (1-MeIm) and four carboxylic acids R−COOH, where R = CF3, CHCl2, C(CH3)Cl2 and CH2Cl, have been carried out.
Journal ArticleDOI
Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides
TL;DR: The prediction accuracy of second-order Moller-Plesset theory MP2 and density functional theory DFT-(D) with and without empirical dispersion correction within the resolution of identity approximation have been investigated for the assignment of infrared spectra of gas-phase peptides.
Journal ArticleDOI
Valence electron momentum distributions of ethylene; comparison of EMS measurements with near Hartree-Fock limit, configuration interaction and density functional theory calculations
TL;DR: In this paper, the effects of correlation and relaxation on the calculated momentum profiles are investigated using multi-reference singles and doubles configuration interaction calculations of the full ion-neutral overlap distributions.
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.
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.
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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.