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Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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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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Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Hydrocarbon Ions. 5. PAHs Incorporating a Cyclopentadienyl Ring †
TL;DR: In this article, a matrix-isolation technique has been employed to measure the mid-infrared spectra of the ions of several polycyclic aromatic hydrocarbons whose structures incorporate a cyclopentadienyl ring.
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Long Live Vinylidene! A New View of the H2CC: → HC⋮CH Rearrangement from ab Initio Molecular Dynamics
TL;DR: In this article, complete active space self-consistent field (CASSCF) ab initio molecular dynamics (AIMD) simulations of the preparation of the metastable species vinylidene, and its subsequent, highly exothermic isomerization to acetylene, via electron removal from the anion (D2CC- → D2CC: → DC⋮CD).
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Ketone Asymmetric Hydrogenation Catalyzed by P-NH-P′ Pincer Iron Catalysts: An Experimental and Computational Study
TL;DR: In this paper, an NMR study into the activation process identified the amine hydride alkoxide complexes Fe(P-NH-P′)(CO)(H)(OR1) with R1 = Me, tBu, or tAmyl and P-NH −P′ = PPh2CH2CH 2CH2NH2NHCH2PCy2PiPr2 or (S,S)-PPh2ChPhCHMeNHCH 2 CH2CHPCy 2PCy
Journal ArticleDOI
A monotopic aluminum telluride with an Al=Te double bond stabilized by N -heterocyclic carbenes
TL;DR: It is demonstrated that (LDipN)AlTe(LEt)2 comprises the elusive Al=Te double bond in the form of an N-heterocyclic carbene-stabilized species.
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Flexing analysis of ethane internal rotation energetics
TL;DR: A flexing analysis of the ethane barrier energy in terms of structural, steric exchange and hyperconjugative charge transfer energy contributions has been carried out using natural bond orbitals as mentioned in this paper.
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.