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Electronic Polarization and Hydration of the Dimethyl phosphate Anion: An ab Initio Molecular Dynamics Study

✍ Scribed by Kuo, I−Feng; Tobias, Douglas J.


Book ID
127292524
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
98 KB
Volume
105
Category
Article
ISSN
0022-3654

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The molecular electrostatic potential of
✍ Hélène Berthod; Alberte Pullman 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 333 KB

The molecular electiosmtic potential of tie dimethyl phosphate anion in its most stable confom~atioa is evaluated witi ab ini& ST0 3G wavefunctions. The anionic oxygens arc seen to be surrounded by a circulv zone of IVZdy ca~,tant negative potential whereas discrete smaller potential wells occur in