Si-sheng Wang, Rui-hong Kong, Liu-si Sheng, Li-qing Hao, Shi-kang Zhou, Zhen-ya Wang. Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 113-118. doi: 10.1360/cjcp2007.20(2).113.6
Citation: Si-sheng Wang, Rui-hong Kong, Liu-si Sheng, Li-qing Hao, Shi-kang Zhou, Zhen-ya Wang. Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 113-118. doi: 10.1360/cjcp2007.20(2).113.6

Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes

doi: 10.1360/cjcp2007.20(2).113.6
Funds:  This work is supported by the National Natural Science Foundation of China (No.10374084).
  • Received Date: 2006-06-30
  • Rg·NO (Rg=He, Ne, Ar and Kr) complexes were studied using ab initio calculations. The neutral Rg·NO complex geometry and vibrational frequencies were calculated with the cc-pVDZ basis set at the CCSD(T) level of theory. The calculations show that the geometry of the Rg·NO complexes is a skewed T-shape with the Rg atom on the oxygen side of the NO molecule, and that the Rg{N{O bond angle increases with mass. The dissociation energies (DE) and ionization energies (IE) of the neutral Rg·NO complexes, and the dissociation energies of Rg·NO+ ionic complexes were calculated using Gaussian-2 (G2) methods and a high accuracy energy model. The ionization energies of the neutral Rg·NO complexes range from 9.265 eV for He·NO to 9.132 eV for Kr·NO and the dissociation energies of Rg·NO+ range from 0.017 eV for He·NO+ to 0.156 eV for Kr·NO+, in line with the expectation based on the increasing polarizability of the Rg atom.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes

doi: 10.1360/cjcp2007.20(2).113.6
Funds:  This work is supported by the National Natural Science Foundation of China (No.10374084).

Abstract: Rg·NO (Rg=He, Ne, Ar and Kr) complexes were studied using ab initio calculations. The neutral Rg·NO complex geometry and vibrational frequencies were calculated with the cc-pVDZ basis set at the CCSD(T) level of theory. The calculations show that the geometry of the Rg·NO complexes is a skewed T-shape with the Rg atom on the oxygen side of the NO molecule, and that the Rg{N{O bond angle increases with mass. The dissociation energies (DE) and ionization energies (IE) of the neutral Rg·NO complexes, and the dissociation energies of Rg·NO+ ionic complexes were calculated using Gaussian-2 (G2) methods and a high accuracy energy model. The ionization energies of the neutral Rg·NO complexes range from 9.265 eV for He·NO to 9.132 eV for Kr·NO and the dissociation energies of Rg·NO+ range from 0.017 eV for He·NO+ to 0.156 eV for Kr·NO+, in line with the expectation based on the increasing polarizability of the Rg atom.

Si-sheng Wang, Rui-hong Kong, Liu-si Sheng, Li-qing Hao, Shi-kang Zhou, Zhen-ya Wang. Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 113-118. doi: 10.1360/cjcp2007.20(2).113.6
Citation: Si-sheng Wang, Rui-hong Kong, Liu-si Sheng, Li-qing Hao, Shi-kang Zhou, Zhen-ya Wang. Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 113-118. doi: 10.1360/cjcp2007.20(2).113.6

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