Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule

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• 作者：Khaled A. Mourad ; Saleh N. Abdulal ; Mahmoud Korek
• 关键词：Ab initio calculation ; Electronic structure ; Spectroscopic constants ; Potential energy curves ; Dipole moments ; Vibration–rotation calculation
• 刊名：Journal of Molecular Modeling
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：22
• 期：2
• 全文大小：614 KB
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• 作者单位：Khaled A. Mourad (2)
  Saleh N. Abdulal (1)
  Mahmoud Korek (2)
  
  2. Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut, 1107 2809, Lebanon
  1. Physics Department, Lebanese International University, Beirut, Lebanon
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The potential energy curves of the 19 lowest-lying singlet and triplet electronic states in the 2S+1Λ(+/−) representation of the AsCl molecule have been investigated using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method including single and double excitations and with the Davidson correction. The harmonic frequency ω _e, the internuclear distance R _e, the dipole moment, and the electronic energy with respect to the ground state T _e were calculated for the electronic states considered. By using the canonical functions approach, the eigenvalue E _v, the rotational constant B _v, and the abscissae of the turning points R _min and R _max were calculated for the electronic states up to the vibrational level v = 60. The values obtained in the present work agree well with corresponding values available in the literature for several electronic states. Fifteen new electronic states were investigated here for the first time.