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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Characterization of the X̃ 1A’ state of isocyanic acid
TL;DR: In this article, the ground electronic state of HNCO has been investigated theoretically in a series of eight ab initio analyses involving qualitative features of the electronic structure, the barrier to linearity, the NH(3Σ−)+CO fragmentation energy, the H-NCO bond dissociation energy, fundamental vibrational frequencies and anharmonic force fields, the rovibrational spectrum of DNCO, and the precise Re structure of isocyanic acid.
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A theoretical study of the valence‐ and dipole‐bound states of the nitromethane anion
TL;DR: In this article, a positive valence EA was found at both CCSD(T) and HFDFT (B3LYP) levels of theory, and the binding energy of the dipole-bound electron is about 13 meV according to the EA•EOMCC calculations.
Journal ArticleDOI
Competition between H2O and (H2O)2 reactions with CH2OO/CH3CHOO
Liang-Chun Lin,Liang-Chun Lin,Hung-Tzu Chang,Chien-Hsun Chang,Wen Chao,Wen Chao,Mica C. Smith,Mica C. Smith,Chun-Hung Chang,Jim J. Lin,Jim J. Lin,Kaito Takahashi +11 more
TL;DR: It is found that the theoretical rate coefficients reproduce the experimental results of CH2OO for a wide range of temperatures, and for Criegee intermediates with a hydrogen atom on the same side as the terminal oxygen atom, the reaction with water vapor will likely dominate the removal processes of these CIs in the atmosphere.
Journal ArticleDOI
(15N5)-Labeled Adenine Derivatives: Synthesis and Studies of Tautomerism by 15N NMR Spectroscopy and Theoretical Calculations
TL;DR: In this article, the 15N-labeled adenine was obtained in four synthetic steps, in a good yield, and the spectra suggested the existence of the N3-H species in the tautomeric mixtures of these compounds in solution, in addition to the well-reported N9-H and N7-H (minor) tautomers.
Journal ArticleDOI
Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions
Igor Ying Zhang,Xin Xu +1 more
TL;DR: In this paper, the authors summarized some recent advances in the development and test of the so-called doubly hybrid density functionals (DHDFs) and examined their performance in the description of thermochemistry, thermochemical kinetics and nonbonded interactions using some well-established benchmarking data sets.
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.
Journal ArticleDOI
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.