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Ab initio predictions of the molecular structures and harmonic vibrational frequencies of Ga2O2isomers

✍ Scribed by Edet F. Archibong; Richard Sullivan; Jerzy Leszczyński


Publisher
Springer
Year
1995
Tongue
English
Weight
291 KB
Volume
6
Category
Article
ISSN
1040-0400

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Ab initio potential energy surface and v
✍ Adrian T. Wong; George B. Bacskay 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 578 KB

Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina