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

Journal of Computational Chemistry - Tập 5 Số 1 - Trang 1-10 - 1984
Christopher Glidewell1, Colin Thomson1
1Chemistry Department, University of St. Andrews, St. Andrews, Fife KY16 9ST, United Kingdom

Tóm tắt

Abstract

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‐consistent‐field (SCF) level and including correlation at the second‐, and third‐order Møller–Plesset (MP2 and MP3) levels. The barrier to isomerization and the isomerization energy were shown to be strongly dependent on the basis set and method, particularly for the BCN system.

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