Supplementary information
收藏aip.figshare.com2024-11-26 更新2025-01-16 收录
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Detailed expressions of the two forms of the Gamma operator; Computational details for calculations of vibrational transition current densities (VTCD) and vibrational circular dichroism (VCD) rotational strengths; Data for the length and velocity forms of the electronic electric transition dipole moments; VCD and VTCD results with core polarization basis functions
对伽马算子两种形式的详细表述;计算振动跃迁电流密度(VTCD)和振动圆二色性(VCD)旋转强度的计算细节;电子电跃迁偶极矩长度和速度形式的数据;基于核心极化基函数的VCD和VTCD结果
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