鲍林现代量子化学中的杂化和共振概念。

Department of Chemistry and Physics, Indiana State University, Terre Haute, IN 47809, USA.

Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, WI 53706, USA.

Molecules. 2021 Jul 6;26(14):4110. doi: 10.3390/molecules26144110.

We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling's qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of modern computational quantum chemistry methodology.

我们运用自然键轨道（NBO）和自然共振理论（NRT）分析工具，证明了莱纳斯·鲍林（Linus Pauling）关于定向杂化和共振离域的定性概念在现代计算量子化学方法的所有已知变体中表现出的稳健性、一致性和准确性。