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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Reactions of Laser-Ablated Scandium Atoms with Nitrogen: Matrix Infrared Spectra and DFT Calculations for Scandium Nitrides and the Fixation of Nitrogen by Two Scandium Atoms
TL;DR: In this article, annealed argon matrix samples containing 2% N2 give almost the same absorptions as nitrogen matrix samples for the ligated complexes (NN)xScN and (ScN)2(NN)X.
Journal ArticleDOI
A general model for the identification of specific PAHs in the far-IR
TL;DR: In this article, a detailed model of the photophysics of interstellar PAHs is required for such single-molecule identification of their far-IR features in the presently available Infrared Space Observatory data and in those of the forthcoming Herschel Space Observatory mission.
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Tetrameric Structure of the GlfT2 Galactofuranosyltransferase Reveals a Scaffold for the Assembly of Mycobacterial Arabinogalactan
R.W. Wheatley,Ruixiang Blake Zheng,Ruixiang Blake Zheng,Michele R. Richards,Michele R. Richards,Todd L. Lowary,Todd L. Lowary,Kenneth K.-S. Ng +7 more
TL;DR: Crystal structures of free and UDP-bound GlfT2 reveal novel details underlying substrate binding and catalysis, and models for the binding of UDP-galactofuranose and acceptor substrates in combination with site-directed mutagenesis and kinetic studies suggest a mechanism that explains the unique ability of Glf T2 to generate alternating β-(1→5) and β→6 glycosidic linkages using a single active site.
Journal ArticleDOI
Si60 and Si60X (X = Ne, F- and Na+)
Shigeru Nagase,Kaoru Kobayashi +1 more
TL;DR: In this paper, the properties of the icosahedral Si60 cage cluster and its endohedral complexes with Ne, F−, and Na+ were investigated by the use of ab initio calculations.
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Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method
TL;DR: The methodology can be optimized with respect to computational costs while maintaining the quality of the results, and the important issue on how to compare the calculated microscopic nonlocal properties to the experimental macroscopic measurements is 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.
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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.