Dipole-bound anionic state of nitromethane. Ab initio coupled cluster study with first-order correlation orbitals

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Abstract

The theoretical procedure based on the coupled cluster method and the first-order correlation orbital for studying dipole-bound states of polyatomic molecules is presented. The calculation of the lowest dipole-bound state for the nitromethane molecule indicates that the molecular dipole of this molecule, which is experimentally known to be 3.46 D, can attract an extra electron with the energy of 0.000 127 hartree and form a bound state. This state should be considered as a short-living intermediate leading to the formation of a stable valence-bound anion.

Original languageEnglish (US)
Pages (from-to)7787-7790
Number of pages4
JournalThe Journal of Chemical Physics
Volume91
Issue number12
StatePublished - 1989

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nitromethane
dipoles
orbitals
Molecules
polyatomic molecules
Anions
molecules
anions
valence
Electrons
electrons
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "The theoretical procedure based on the coupled cluster method and the first-order correlation orbital for studying dipole-bound states of polyatomic molecules is presented. The calculation of the lowest dipole-bound state for the nitromethane molecule indicates that the molecular dipole of this molecule, which is experimentally known to be 3.46 D, can attract an extra electron with the energy of 0.000 127 hartree and form a bound state. This state should be considered as a short-living intermediate leading to the formation of a stable valence-bound anion.",
author = "Ludwik Adamowicz",
year = "1989",
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volume = "91",
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journal = "Journal of Chemical Physics",
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publisher = "American Institute of Physics Publising LLC",
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N2 - The theoretical procedure based on the coupled cluster method and the first-order correlation orbital for studying dipole-bound states of polyatomic molecules is presented. The calculation of the lowest dipole-bound state for the nitromethane molecule indicates that the molecular dipole of this molecule, which is experimentally known to be 3.46 D, can attract an extra electron with the energy of 0.000 127 hartree and form a bound state. This state should be considered as a short-living intermediate leading to the formation of a stable valence-bound anion.

AB - The theoretical procedure based on the coupled cluster method and the first-order correlation orbital for studying dipole-bound states of polyatomic molecules is presented. The calculation of the lowest dipole-bound state for the nitromethane molecule indicates that the molecular dipole of this molecule, which is experimentally known to be 3.46 D, can attract an extra electron with the energy of 0.000 127 hartree and form a bound state. This state should be considered as a short-living intermediate leading to the formation of a stable valence-bound anion.

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