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Semi-empirical Xα calculations in the vibronic framework. C2H+4 and H2O+ geometries

✍ Scribed by W.L. Barrow; Hideo Sambe; R.H. Felton

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
530 KB
Volume
68
Category
Article
ISSN
0009-2614

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✦ Synopsis

Linear ekctronic-\ibratioti coupling amstants and equilibrium geometries of the ZBr. 2AI, and 'Bz states of HrO" and the ?B, and tBj ;; wtcs of C=II; xe czlculrtted rrith a semi-empirkal );o rfieorp and compared to Ihrtree-Fock and errpcrimcnt;rt~

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✍ Ulf Wahlgren 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 525 KB

Calculations of barriers and conformations using the SCF XCY SW method are discussed. Results of calculations of the inve+m barrier in ammonia and the barrier to internal ratation oi hydrogen peroxide using different sets of sphere radii are also prescnteci and discussed. These barriers arc heavily