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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Singlet-Triplet Gaps and Spin Potentials
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Singlet-Triplet Gaps and Spin Potentials

机译：单重-三重间隙和自旋电位

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摘要

The relation between vertical and adiabatic singlet-triplet gaps and the generalized spin-dependent global response coefficients is presented. local, semilocal, and hybrid density functional calculations of these quantities for the halocarbenes CXY, where X and Y are H, F, Cl, Br, and I, show that the vertical gaps are better reproduced at the local level. Hybrid functionals overestimate them considerably. For the whole series of halocarbenes considered, except CHI, calculations predict the singlet ~1A_1 as the ground state. The only exception found is for the hybrid calculation of CHI that predicts ~3B_1 as the ground state for this halocarbene. For all functionals, there is a linear relation between the vertical singlet-triplet energy gap and the spin potential (the first derivative of the total energy with respect to the number of unpaired electrons), and the inclusion of the spin hardness (the second derivative of the total energy with respect to the number of unpaired electrons) improves this relationship considerably. It is also shown that the geometrical relaxation accompanying the adiabatic excitation in the halocarbenes is constant.
机译：提出了垂直和绝热单线态-三重态间隙与广义自旋相关的全局响应系数之间的关系。对于X和Y为H，F，Cl，Br和I的卤代碳烯CXY的这些数量的局部，半局部和混合密度泛函计算表明，垂直间隙在局部水平上更好地再现。混合功能大大高估了它们。对于所有考虑的卤代碳烯系列，除了CHI之外，计算都将单线态〜1A_1预测为基态。发现的唯一例外是CHI的混合计算，它预测〜3B_1为该卤代卡宾的基态。对于所有功能，垂直单重态-三重态能隙和自旋电势（相对于未成对电子数的总能量的一阶导数）和自旋硬度的包含（二阶导数）之间存在线性关系。相对于未成对电子数的总能量的百分比）极大地改善了这种关系。还显示出在卤代卡宾中伴随绝热激发的几何弛豫是恒定的。

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