CAJ | 학술논문

以 CH2和 LiH 分子为例，采用 DFT/3-21+G*方法和基组，在垂直和绝热跃迁约束条件下，优化了它们的分子构型；计算了电子组态相同，而自旋态不同的分子（低自旋和高自旋态）物种的最低单点能量。结果发现，无论在垂直还是绝热变化过程，也不论化学键距变化的多少，总会存在分子的洪特多重度关系：高自旋态轨道能总会比其低自旋态的轨道能量更低，也更为稳定。
이 CH2화 LiH 분자위례，채용 DFT/3-21+G*방법화기조，재수직화절열약천약속조건하，우화료타문적분자구형；계산료전자조태상동，이자선태불동적분자（저자선화고자선태）물충적최저단점능량。결과발현，무론재수직환시절열변화과정，야불론화학건거변화적다소，총회존재분자적홍특다중도관계：고자선태궤도능총회비기저자선태적궤도능량경저，야경위은정。
Taking CH2 and LiH as examples,using DFT/3-21+G*, their vertical and adiabatic electronic transitions in the process of configuration were optimized, the lowest single-point energy of species with the same electronic configuration, different low-spin and high spin states was calculated. The results show that, regardless of vertical or adiabatic process of change, and regardless of the length of bond length, there will always be the following relationship:ΔE =ΔT +ΔVee +ΔVne +ΔExc >0.