𝔖 Bobbio Scriptorium
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Use of ab initio computational results and experimental frequencies to construct the internal rotational potential function for acrolein

✍ Scribed by George R. De Maré; Yurii N. Panchenko; A.V. Abramenkov


Book ID
107802942
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
582 KB
Volume
160
Category
Article
ISSN
0022-2860

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The computation of the potential energy
✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th