Xenon oxides, sulfides, and oxysulfides. A theoretical ab initio investigation

作者：Papakondylis Aristotle^*

来源：Computational and Theoretical Chemistry, 2013, 1015: 15-20.

DOI：10.1016/j.comptc.2013.03.030

• Xenon
• Oxides
• Sulfides
• Oxysulfides
• Ab initio

We present ab initio RCCSD(T)/aug-cc-pV5Z results on the closed shell systems XeOnSm with n, m = 0, 1, 2, 3, 4 and 1 %26lt;= n + m %26lt;= 4, a total of 14 molecules. Geometrical parameters, binding and atomization energies, dipole moments and harmonic frequencies are provided for all title species. Moreover, the bonding mechanisms, as well as, the possibility of isolating some of them are discussed.

• 出版日期2013-7-1