A STUDY OF ArCN EXCIPLEX (I)——ROHF CALCULATSONS OF ELECTRONIC STATES

XIE FANG-QING; HUANG MING-BAO; XIA YU-XING

doi:10.7498/aps.43.351

Abstract
The potential energy curves for six electronic states, X2∑+，Ａ2∏i，Ｂ2∑+，Ｃ2∏i，Ｄ2∑+ and Ｅ2∏r of the linear ArCN molecule have been calculated at the ROHF level with the 6-31G* and 6-31G?* basis sets, respectively. The calculation (ROHF) results for the electronic states of ArCN indicate that it is an exciplex. The UHF calculations for the X2∑+ and Ａ2∏i states demonstrate that big spin contaminations in the UHF wavefunctions do not influence the shapes of these two potential energy curves.
Authors and contacts
XIE FANG-QING²,

HUANG MING-BAO¹,

XIA YU-XING²

(1)中国科学技术大学近代化学系; (2)中国科学院安徽光学精密机械研究所
References

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Vol. 43, Issue 3 - 1994-02-05

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A STUDY OF ArCN EXCIPLEX (I)——ROHF CALCULATSONS OF ELECTRONIC STATES

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