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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Hydroxyl radical-induced formation of highly oxidized organic compounds
Torsten Berndt,Stefanie Richters,Tuija Jokinen,Noora Hyttinen,Theo Kurtén,Rasmus V. Otkjær,Henrik G. Kjaergaard,Frank Stratmann,Hartmut Herrmann,Mikko Sipilä,Markku Kulmala,Mikael Ehn +11 more
TL;DR: The laboratory results prove that the formation of highly oxidized products from hydroxyl radical reactions proceeds with considerably higher yields than previously reported, and improved mass spectrometric methods allow for a better description of the diurnal behaviour of thehighly oxidized product formation and subsequent secondary organic aerosol formation in the atmosphere.
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Understanding the Selectivity of Genistein for Human Estrogen Receptor-Beta Using X-Ray Crystallography and Computational Methods
TL;DR: X-ray crystallographic and molecular modeling studies of estrogen receptors-alpha and -beta complexed with the estrogen receptor-beta-selective phytoestrogen genistein, and coactivator-derived NR box peptides containing an LXXLL motif demonstrate that the ligand binding mode is essentially identical when genisteIn is bound to both isoforms, despite the considerably weaker affinity of this ligand for estrogen receptor -alpha.
Journal ArticleDOI
Unusual Hydrogen Bonds. H···π Interactions
TL;DR: In this article, the authors present theoretical proof that the nature of the interactions existent in the complexes formed between hydrogen fluoride and a series of π-systems (acetylene, ethylene, cyclopropene, cyclobutadiene, and benzene) and three-memebered-ring derivatives (cyclopropane and tetrahedrane) is that of a hydrogen bond between the hydrogen atom and the π cloud.
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Photoelectron Spectroscopy and ab Initio Study of B3- and B4- Anions and Their Neutrals
Hua-Jin Zhai,Lai-Sheng Wang,Anastassia N. Alexandrova,Alexander I. Boldyrev,V. G. Zakrzewski +4 more
TL;DR: In this paper, the two smallest boron clusters (B3 and B4) in their neutral and anionic forms were studied by photoelectron spectroscopy and ab initio calculations.
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Reactivity models of hydrogen activation by frustrated Lewis pairs: synergistic electron transfers or polarization by electric field?
TL;DR: Analysis of structural and electronic rearrangements as well as the EFs along the H2 splitting pathways for a representative set of reactions reveals that electron donations developing already in the initial phase are general characteristics of all studied reactions, and the related ET model provides qualitative interpretation for the main features of the reaction pathways.
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.