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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Theoretical studies of the mechanism for the synthesis of silsesquioxanes.1. hydrolysis and initial condensation
Takako Kudo,Mark S. Gordon +1 more
TL;DR: In this article, the mechanisms for the hydrolysis of SiHCl3 to form HSi(OH)3 and the condensations of SiCl3 and HSiCl3 are studied by using ab initio electronic structure methods including electron correlation.
Journal ArticleDOI
Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method.
TL;DR: In this work, the experimental and theoretical spectra of 3-chloro-4-fluoro benzonitrile (3C4FBN) were studied and the scaled theoretical wave number showed very good agreement with the experimental values.
Journal ArticleDOI
Ab initio analysis of electron currents in thioalkanes
Jorge M. Seminario,Liuming Yan +1 more
TL;DR: In this paper, a combined density functional theory and Green's function procedure is used to calculate the electrical characteristics of a group of alkanethiols representing possible experimental settings, and it is found that the current running through the molecule is the sum of the contributions from all molecular orbitals each presenting a barrier to electron transport equal to their energy difference from the Fermi level of the contacts.
Journal ArticleDOI
The 2.1A crystal structure of the far-red fluorescent protein HcRed: inherent conformational flexibility of the chromophore.
Pascal G. Wilmann,Jan Petersen,Anne Pettikiriarachchi,Ashley M. Buckle,Sean C. Smith,Seth Olsen,Matthew A. Perugini,Rodney J. Devenish,Mark Prescott,Jamie Rossjohn +9 more
TL;DR: The cis coplanar conformation is suggested to be consistent with the fluorescent properties of HcRed, and the trans non-coplanarConstant flexibility in the chromophore conformation appears to be possible within the GFP-like family.
Journal ArticleDOI
Inverse Hydrogen-Bonded Complexes
TL;DR: In this paper, a theoretical study of the linear and multiple approximation in a series of complexes formed by molecules with electron-rich hydrogen atoms has been carried out, where the interaction energy (taking into account the zero-point energy and the basis set superposition error), the atomic charges, and the electron density of the monomers and complexes have been evaluated at the MP2/6-311++G** level.
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.