其实分子轨道本身什么都不能讨论。但是大家可以用分子轨道处理之后的信息讨论很多很多东西。比如概念密度泛函就是这种理念的产物，已经发展出一大套有用的工具了：举例
(1) Conceptual density functional theory. Chem. Rev. 2003, 103, 1793-1873.
(2) Conceptual Density Functional Theory and Some Recent Developments. Acta Phys. -Chim. Sin. 2009, 25, 590-600.
(3) Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions. J. Phys. Chem. A 2011, 115, 4738-4742.
用分子轨道处理成电子密度，还可以做ELF/LOL/AIM/RDG/EDD等各种分析：举例
(1) Revealing noncovalent interactions. J. Am. Chem. Soc. 2010, 132, 6498-6506.
(2) Multiwfn: a multifunctional wavefunction analyzer. J. Comput. Chem. 2012, 33, 580-592.
(3) Nature of the intense near-IR absorption and unusual broad UV-visible-NIR spectra of azulenocyanines: density functional theory studies. J. Phys. Chem. A 2010, 114, 13411-13417.
结合外加磁场，可以讨论NICS/ACID等：举例
(1) Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. Chem. Rev. 2005, 105, 3842-3888.
(2) Toward panchromatic organic functional molecules: density functional theory study on the electronic absorption spectra of substituted tetraanthracenylporphyrins. J. Phys. Chem. A 2011, 115, 13811-13820.
(3) Ring currents in polycyclic sodium clusters. J. Phys. Chem. A 2011, 115, 12493-12502.
单独讨论分子轨道的话，还能通过研究轨道耦合来考察电子结构，比如最近比较奇特的一个研究领域：“特殊共轭体系”：举例
(1) Aromaticity and Homoaromaticity in Methano[10]annulenes. J. Org. Chem. 2007, 72, 76-85.
(2) Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Applications of Benzo-Fused Tetra(triptycene)porphyrins. ChemPhysChem 2012, in press. DOI:10.1002/cphc.201200076
(3) Homoconjugation/homoaromaticity in main group inorganic molecules. J. Am. Chem. Soc. 2009, 131, 9789-9799.
(4) Structures and spectroscopic properties of fluoroboron-subtriazaporphyrin derivatives: density functional theory approach on the benzo-fusing effect. J. Phys. Chem. A 2010, 114, 1931-1938.
单独讨论分子轨道的话，还能通过研究轨道耦合来考察电子结构，比如一个比较不热的研究领域：“通过福井函数和原子紧缩软硬度来研究反应活性”，还有一个刚刚起步的研究领域“染料敏化太阳能电池的理论设计”，另有一个比较奇特的研究领域“远程共轭体系”：举例
(1) Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells. J. Mater. Chem. 2012, 22, 568-576.
(2) Conformational effects, molecular orbitals, and reaction activities of bis(phthalocyaninato) lanthanum double-deckers: density functional theory calculations. Phys. Chem. Chem. Phys. 2011, 13, 13277-13286.
(3) Controlling the directionality of charge transfer in phthalocyaninato zinc sensitizer for a dye-sensitized solar cell: density functional theory studies. Phys. Chem. Chem. Phys. 2011, 13, 1639-1648.
(4) Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core. J. Mol. Graphics Modell. 2011, 29, 717-725.
分子轨道的用途实在是太广泛。在此只列举冰山一角，其他的还请自行探索学习……
这些都是那些喜欢分析波函数的人搞得东西。不喜欢分析波函数的人，可以无视之，呵呵
回复此楼
点击这里搜索更多相关资源