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  • 1
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    Theoretical study of isocyanoacetylene and the isocyanoethynyl radical (1978)
    In:  Other Sources
    Details
    Publication Date: 2011-08-17
    Description: Quantum mechanical calculations, using the matrix Hartree-Fock model, have been performed to obtain estimates of the rotation constants of the isocyanoacetylene molecule and the isocyanoethynyl radical which may be detectable in space. A rotation constant of 5076 MHz is calculated for HC2NC, while for the radical C2NC the value 5458 MHz is obtained.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Astrophysical Journal; vol. 220
    Format: text
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  • 2
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    Theoretical studies of the HeCN/+/ and NeCN/+/ molecular ions (1980)
    In:  Other Sources
    Details
    Publication Date: 2019-06-27
    Description: Self-consistent field calculations are presented for HeCN(+) using several basis sets; calculations for HeH(+) with the same basis sets are given for comparison. These predict that HeCN(+) is stable with a He-CN(+) dissociation energy between 1.5 and 2.0 eV. The binding is found to be mainly electrostatic in nature. Rotation and hyperfine spectral constants are predicted. Similar calculations indicate that the isocyanide HeCN(+) is not stable. Preliminary calculations on NeCN(+) indicate that it is as stable as HeCN(+). The possibility of observing noble gas molecular ions in laboratory experiments and in interstellar space is discussed.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 73; July 1
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  • 3
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    Diagrammatic perturbation theory - N2 X1 Sigma/plus/g (1977)
    In:  Other Sources
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    Publication Date: 2019-06-27
    Description: The diagrammatic many-body perturbation theory is used to calculate the correlation energy of the nitrogen molecule in its electronic ground state. Using the algebraic approximation, the energy is evaluated through third order, including all many-body effects. (2/1) Pade approximants and variational upper bounds are constructed. For one of the perturbation expansions considered, the (2/1) Pade approximant leads to the recovery of 79.5 percent of the empirical correlation energy, while the variational upper bound recovers 72.0 percent. Three-body effects are examined in some detail. The relationships with previous work on N2 are discussed.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 67; Aug. 15
    Format: text
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  • 4
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    Diagrammatic perturbation theory applied to the ground state of the water molecule (1977)
    In:  Other Sources
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    Publication Date: 2019-06-27
    Description: The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 67; Dec. 15
    Format: text
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