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Ab initio study on the low-lying potential energy curves of the diatomic cesium iodide cation (CsI$$^{+}$$)

ヨウ化セシウムカチオン(CsI$$^{+}$$)のポテンシャルエネルギー曲線の非経験的分子軌道計算

黒崎 譲; 横山 啓一

Kurosaki, Yuzuru; Yokoyama, Keiichi

Potential energy curves (PECs) for the low-lying states of the diatomic cesium iodide cation (CsI$$^{+}$$) have been calculated using the internally-contracted MRSDCI method with relativistic pseudpotentials. First, we calculate PECs for spin-orbit (SO)-free $$Lambda$$-S states, $$^{2}$$$$Sigma$$$$^{+}$$ and $$^{2}$$$$Pi$$, stemming from the triply degenerate $$^{2}$$P state of I. Then we obtain PECs for SO-included $$Omega$$ states, X3/2, 1/2(I), and 1/2(II), by diagonalizing the matrix of the electronic Hamiltonian plus SO coupling. It is found that all of the three $$Omega$$ state PECs, X3/2, 1/2(I), and 1/2(II), have shallow wells with the depths of 1.4-4.6 kcal mol$$^{-1}$$. It is also predicted that transition dipole moments (TDMs) among these $$Omega$$ states have values of non-negligible amounts around equilibrium internuclear distances and the TDMs can contribute to the optical transition between the states.

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パーセンタイル:89.34

分野:Chemistry, Physical

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