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Large Effects of Medium on Geometries. An ab Initio Study

✍ Scribed by Jiao, Haijun; Schleyer, Paul v. R.


Book ID
127072644
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
241 KB
Volume
116
Category
Article
ISSN
0002-7863

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An ab initio study of the geometries of
✍ Tibor Pasinszki; TamΓ‘s VeszprΓ©mi; MiklΓ³s FehΓ©r πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 435 KB

The equilibrium geometries of the molecules H,BNCX and HIBXCN (X =0, S, Se) have been calculated using second-order Moller-Plesset perturbation theory. All of the studied molecules are planar; HzBNCS and H,BNCSe have a linear, all others a bent frame. The potential energy curves of the BNC and BXC i