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
Tóm tắt
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 (
Từ khóa
Tài liệu tham khảo
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S.Topiol unpublished results.
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