Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Reads0
Chats0
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
More filters
Journal ArticleDOI
Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications
Alexey N. Gusev,Mikhail A. Kiskin,Elena Braga,Marian Chapran,Gabriela Wiosna-Salyga,Gleb V. Baryshnikov,Gleb V. Baryshnikov,Valentina A. Minaeva,Boris F. Minaev,Khrystyna Ivaniuk,Pavlo Stakhira,Hans Ågren,Hans Ågren,Wolfgang Linert +13 more
TL;DR: In this paper, an azomethin-zinc complex was synthesized and characterized by various techniques (elemental analysi cation, elemental analysis, etc.) to explore the photophysical properties of coordination compounds with bright blue fluorescence.
Journal ArticleDOI
Gas-Phase Ion Chemistry of Borazine, an Inorganic Analogue of Benzene
Barbara Chiavarino,Maria Elisa Crestoni,Annito Di Marzio,Simonetta Fornarini, ,† and,Marzio Rosi +4 more
TL;DR: In this article, the gas phase reactivity of selected ionic species with borazine has been studied by FT-ICR and ab initio computations and related to the corresponding ion chemistry of benzene.
Journal ArticleDOI
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes.
Sérgio F. Sousa,Gaspar R. P. Pinto,António J. M. Ribeiro,João Coimbra,Pedro A. Fernandes,Maria J. Ramos +5 more
TL;DR: The results show that the use of effective‐core potentials has a limited impact, in terms of the accuracy in the determination of metal‐ligand bond‐lengths and angles in the dataset of copper complexes, and suggest that Double‐Hybrid and Long‐range Correction and Generalized Gradient Approximation methods could become a good alternative for the geometrical description of these systems.
Journal ArticleDOI
Mesostructured Arrays of Nanometer-spaced Gold Nanoparticles for Ultrahigh Number Density of SERS Hot Spots
Ying-Huang Lai,Shiaw-Woei Chen,Michitoshi Hayashi,Ying-Jen Shiu,Chiao-Cheng Huang,Wei-Tsung Chuang,Chun-Jen Su,Hu-Cin Jeng,Jhe-Wei Chang,Yao-Chang Lee,An-Chung Su,Chung-Yuan Mou,U-Ser Jeng +12 more
TL;DR: In this paper, a mesostructured polyoxometalate (POM)-silicatropic template (PSS) is first self-assembled at the air-water interface; upon UV irradiation, anion exchange cycles enable the free-floating PSS film to continuously uptake gold precursors from the solution subphase for diffusion-controlled and POM-site-directed photoreduction inside the silica channels.
Journal ArticleDOI
The physisorption of CH4 on graphite and on a (9,0) carbon nanotube
TL;DR: In this paper, the binding energy of a single-walled carbon nanotube (SWCNT) and at the groove site between two (9,0) SWCNTs were estimated.
References
More filters
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.