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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
Author(s) -
Glidewell Christopher,
Thomson Colin
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050102
Subject(s) - isomerization , electronic correlation , basis set , chemistry , ab initio , ground state , basis (linear algebra) , gaussian orbital , electron , computational chemistry , state (computer science) , atomic physics , physics , molecule , quantum mechanics , mathematics , density functional theory , geometry , organic chemistry , algorithm , catalysis , biochemistry
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 ( MP 2 and MP 3) 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.