Basis set effects on the direct calculation of intermolecular coupling elements for electron transfer reactions

Ab initio calculations on the effect of

Ab initio calculations on the effect of different basis sets and electron correlation on the transition state for the reactions HNC ⇌ HCN and BCN ⇌ BNC

✍ Christopher Glidewell; Colin Thomson 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 912 KB

The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3