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${it Ab inito}$ MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl)

LiCl分子のポテンシャル曲線の${it Ab inito}$ MRSDCI計算

黒崎 譲; 横山 啓一

Kurosaki, Yuzuru; Yokoyama, Keiichi

Potential energy curves (PECs) for the low-lying states of the lithium chloride molecule (LiCl) have been calculated using the MRSDCI method with the aug-cc-PV$$n$$Z (AV$$n$$Z) and aug-cc-PCV$$n$$Z (ACV$$n$$Z) basis sets, where $$n$$ = T, Q, and 5. First, we calculate PECs for 7 spin-orbit (SO)-free $$Lambda$$-S states, and then obtain PECs for 13 SO by diagonalizing the matrix of the electronic Hamiltonian plus the Breit-Pauli SO Hamiltonian. It is thus confirmed that to accurately predict the spectroscopic constants we need to include core-electron correlation in the CI expansion and use the basis sets designed to describe core-valence correlation, i.e., ACV$$n$$Z.

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パーセンタイル:54.78

分野:Chemistry, Physical

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