论文标题
通过破坏价值轨道贡献之间的取消，增强CHFCLBR，CHFCLI和CHFBRI的平均侵略能量差异的增强
Enhancement of parity-violating energy difference of CHFClBr, CHFClI, and CHFBrI by breaking the cancellation among valence orbital contributions
论文作者
论文摘要
研究了通过电子激发的均衡能量差（PVED）的增强，以h $ _2x_2 $（$ x = $ o，s，se，te），CHFCLBR，CHFCLI和CHFBRI进行了增强。为了阐明增强机制，研究了激发态在h $ _2x_2 $的二面角依赖性。如果最高占用的分子轨道（HOMO）对基态peved的贡献大于所有被占用轨道的总和，那么由于价轨道贡献中的取消破坏，在第一个激发状态下的peved的值与基态相比具有更大的价值。这种增强称为取消破坏增强。还研究了激发态中CHFCLBR，CHFCLI和CHFBRI的PED增强，并确认取消破坏增强。当来自HOMO的PED贡献大于任何其他贡献时，取消破坏增强假设提供了在HOMO贡献的第一个激发态中PEV的估计值。
The enhancement of the parity-violating energy difference (PVED) by electronic excitation is studied for H$_2X_2$ ($X =$ O, S, Se, Te), CHFClBr, CHFClI, and CHFBrI. To clarify the enhancement mechanism, the dihedral angle dependence of the PVED of H$_2X_2$ in excited states is studied. If the contribution from the highest occupied molecular orbital (HOMO) to the PVED in the ground state is larger than the sum of those from all occupied orbitals, the PVED in the first excited state has a much larger value compared to the ground state due to cancellation breaking among valence orbital contributions. This enhancement is named cancellation breaking enhancement. The PVED enhancement is also studied for CHFClBr, CHFClI, and CHFBrI in excited states, and the cancellation breaking enhancement is confirmed. When the PVED contribution from the HOMO is larger than any other contribution, the cancellation breaking enhancement hypothesis provides the estimate of PVED in the first excited state from the HOMO contribution.
