Ab initio characterization of the aluminum dimer in its X 3Πu and A 3∑g− electronic states,Journal of Computational Chemistry

当前位置： X-MOL 学术 › J. Comput. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Ab initio characterization of the aluminum dimer in its X 3Πu and A 3∑g− electronic states
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-04-12 , DOI: 10.1002/jcc.26857
Jacek Koput ₁

Affiliation

The potential energy functions of the aluminum dimer, Al₂, in its lowest-energy electronic states, X

^{3} Π_{u}

$^{3} Π_{u}$ and A

^{3} \sum_{g}^{-},

$^{3} \sum_{g}^{-},$ have been determined from ab initio calculations using the multi-reference averaged coupled-pair functional method in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The core-electron correlation, scalar relativistic, and spin-orbit effects were taken into account. The vibration-rotation energy levels for both the states of Al₂ were calculated to near the “spectroscopic” accuracy. The

^{3} Π_{u}

$^{3} Π_{u}$ state was unequivocally confirmed to be the electronic ground state of Al₂, and the electronic term value

T_{0}

$T_{0}$ of the

^{3} \sum_{g}^{-}

$^{3} \sum_{g}^{-}$ state was predicted to be 247 cm⁻¹. The energies and intensities of direct electronic-vibration transitions X

^{3} Π_{u}

$^{3} Π_{u}$ ↔ A

^{3} \sum_{g}^{-}

$^{3} \sum_{g}^{-}$ were predicted.

中文翻译：

X 3Πu$$ {}^3{\Pi}_u $$ 和 A 3Σg−$$ {}^3{\Sigma}_g^{-} $$ 电子态中铝二聚体的从头算表征

_{铝二聚体 Al 2}在其最低能量电子态X中的势能函数

^{3} Π_{你} $$ {}^3{\Pi}_u $$

$^{3} Π_{u} $$ {}^3{\Pi}_u $$$ 和一个

^{3} Σ_{G}^{-}, $$ {}^3{\Sigma}_g^{-}, $$

$^{3} Σ_{g}^{-}, $$ {}^3{\Sigma}_g^{-}, $$$ 已经使用多参考平均耦合对函数方法结合相关一致基础设置从头算计算确定，以达到七 - zeta 质量。考虑了核心-电子相关性、标量相对论和自旋轨道效应。_{Al 2}两种状态的振动-旋转能级被计算为接近“光谱”精度。这