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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Studies of the Capacity Fade Mechanisms of LiCoO2/Si-Alloy: Graphite Cells
Remi Petibon,Vincent Chevrier,C. P. Aiken,David S. Hall,S. R. Hyatt,Ramesh Shunmugasundaram,J. R. Dahn +6 more
Journal ArticleDOI
Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions
TL;DR: In this article, contracts of triple and quadruple zeta (TZ and QZ) valence quality for the atoms from H to Ar were determined from fully-optimized basis sets of primitive Gaussian-type functions generated in atomic Hartree-Fock (HF) calculations.
Journal ArticleDOI
Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s.
Georg Heimel,Maria Daghofer,Johannes Gierschner,Emil List,Andrew C. Grimsdale,Klaus Müllen,David Beljonne,Jean-Luc Brédas,Egbert Zojer +8 more
TL;DR: The asymmetry between the absorption and fluorescence spectra in molecular systems consisting of para-linked phenyl rings is studied and a clear relation can be established between the strongly anharmonic double-well potential for the phenylene ring librations around the long molecular axis and the observed deviation from the mirror image symmetry.
Journal ArticleDOI
Strong Negative Temperature Dependence of the Simplest Criegee Intermediate CH2OO Reaction with Water Dimer
Mica C. Smith,Mica C. Smith,Chun-Hung Chang,Wen Chao,Wen Chao,Liang-Chun Lin,Liang-Chun Lin,Kaito Takahashi,Kristie A. Boering,Jim J. Lin,Jim J. Lin +10 more
TL;DR: The kinetics of the reaction of CH2OO with water vapor was measured directly with UV absorption at temperatures from 283 to 324 K, indicating water dimer participates in the reaction and temperature is important for determining the impact of Criegee intermediate reactions with water in the atmosphere.
Journal ArticleDOI
Beyond Classical Stoichiometry: Experiment and Theory
TL;DR: In this paper, the authors consider nonstoichiometric molecules consisting of only four or five atoms and show the great variety of molecules and bonding that can be derived from this class of seemingly simple species.
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.
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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.