Ab initio molecular orbital calculations at levels of theory beyond G2 have been used to study the structures, relative stabilities, ionization potentials and heats of formation of [0, P, H] neutral and cationic species, which are involved in the reactions of P+ with water in the gas phase. OPH('A"
โฆ LIBER โฆ
Ab initio SCF and MP2 calculations of the structures and relative stabilities of the isomeric hydrocarbons C7H8
โ Scribed by E. Gey; R. Ondruschka; Tae-Kyu Ha
- Book ID
- 113258093
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 421 KB
- Volume
- 288
- Category
- Article
- ISSN
- 0166-1280
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A b initio calculations of the potential energy surfaces of CHzNz, CHFNz, and CFzNz at MP4SDTQ/6-31G\*// MP2(fu11)/6-31G\* reveal several surprising features. While diazomethane is more stable than diazirine, only the three-membered ring forms of the fluorine-substituted isomers are known experiment