Journal Article10.1063/1.1367373
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
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Citations
Solving the CH 4 - Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane
TL;DR: In this paper, a metastable species of negative methane ions was found to be a high-spin exciplex in the lowest quartet spin state, with three open shells.
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Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo
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Ab initio spectroscopy of the aluminum methylene (AlCH2) free radical.
TL;DR: The conclusion is that if AlCH2 can be generated in sufficient concentrations in the gas phase, it is most likely detectable through the B̃2A2-X⩽2B1 or Ć2A1-X̃ 2B1 electronic transitions at 515 nm and 372 nm, respectively.
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Carbon 1s photoelectron spectroscopy of the chlorinated methanes: Lifetimes and accurate vibrational lineshape models
TL;DR: In this article, the authors investigated the C Cl bond contraction following ionization for the chloromethane series, CH4−nCln, n = 1−4, using high-resolution experimental data and extensive theoretical calculations.
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Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
TL;DR: A fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schrodinger equation for diatomic molecules is presented.
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References
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
30.2K
•Book
Molecular Spectra and Molecular Structure
Gerhard Herzberg,J. W. T. Spinks +1 more
- 01 Jun 1992
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
8.1K
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
6.2K