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Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal

✍ Scribed by Zhurova, Elizabeth A.; Stash, Adam I.; Tsirelson, Vladimir G.; Zhurov, Vladimir V.; Bartashevich, Ekaterina V.; Potemkin, Vladimir A.; Pinkerton, A. Alan


Book ID
120209378
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
339 KB
Volume
128
Category
Article
ISSN
0002-7863

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Intra- and intermolecular interactions i
✍ GyΓΆrgy G. Ferenczy; JΓ‘nos G. ÁngyΓ‘n πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 180 KB πŸ‘ 2 views

## Abstract Stabilization energies of crystals of polar molecules were calculated with the recently developed NDDO‐SCMP method that determines the wave function of a subunit embedded in the symmetrical environment constituted by the copies of the subunit. The total stabilization energies were decom