论文标题
计算氩矩阵中单氟化钡分子的局部环境：迈向使用矩阵分离的BAF来确定电子偶极矩
Calculation of the local environment of a barium monofluoride molecule in an argon matrix: A step towards using matrix-isolated BaF for determining the electron electric dipole moment
论文作者
论文摘要
计算了嵌入氩基质中的单氟化钡（BAF）分子的局部环境。与其他数量的AR原子的取代相比，发现BAF分子替代了四个AR原子。通过最小化总能量，可以找到BAF分子及其附近AR邻居的平衡位置。防止BAF分子在固体内迁移的潜在屏障和防止其旋转的障碍物的迁移。在EDM $^3 $协作的低温温度下，这些障碍足够大，可以固定分子的位置和方向。了解矩阵分离的BAF分子的局部环境对于EDM $^3 $协作至关重要，该协作的精确测量是对电子电动偶极矩的精确测量。
The local environment of a barium monofluoride (BaF) molecule embedded in an argon matrix is calculated. A substitution of a BaF molecule for four Ar atoms is found to be strongly favoured compared to substitutions for other numbers of Ar atoms. The equilibrium positions of the BaF molecule and its nearby Ar neighbours are found by minimizing the total energy. The potential barrier that prevents the migration of the BaF molecule within the solid and the barrier that prevents its rotation are calculated. At the cryogenic temperatures used by the EDM$^3$ collaboration, these barriers are sufficiently large to fix the position and orientation of the molecule. Knowledge of the local environment of matrix-isolated BaF molecules is essential for the EDM$^3$ collaboration, which is using them in a precision measurement of the electron electric dipole moment.
