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Combined experimental and ab initio molecular orbital studies on gaseous OHn2+ species (n = 1–4)

✍ Scribed by Wolfram Koch; Nikolaus Heinrich; Helmut Schwarz; Francis Maquin; Daniel Stahl


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
157 KB
Volume
67
Category
Article
ISSN
0168-1176

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Ab initio molecular orbital study of ene
✍ Freeman, Fillmore; Lee, Choonsun; Po, Henry N.; Hehre, Warren J. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 228 KB 👁 2 views

Optimized geometries and energies for 3,4-dihydro-1,2-dithiin Ž . Ž . Ž . Ž . 1 , 3,6-dihydro-1,2-dithiin 2 , 4H-1,3-dithiin 3 , and 2,3-dihydro-1,4-dithiin 4 were calculated using ab initio 6-31G U and MP2r6-31G U rr6-31G U methods. At the MP2r6-31G U rr6-31G U level, the half-chair conformer of 4