Theoretical study of the potential energy surface governing the

View: PDF | PDF w/ Links | Full Text HTML ... Theoretical Study of Nitrogen-Rich BeN4 Compounds ... F. Zahariev , A. Hu , J. Hooper , F. Zhang , T. Woo. Physical ...

Shiro Koseki, and Mark S. Gordon. J. Phys. Chem. , 1988, 92 (2), pp 364–367. DOI: 10.1021/j100313a025. Publication Date: January 1988. ACS Legacy Archive.

The potential energy surface of C2H2FO is investigated at CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) level. The results show that isomers of 1, 3, 4, 5, 5', 8, 9, ...

Isomer 2 has, relatively speaking, much lower kinetic stability. The three cyclic isomers 6, 6′, and 7 are less stable than the former, but more stable than the ...

singles and doubles (CCSD), as well as with triples [CCSD-. (T)]. Single-point ..... 404(4) 509(4) 722(17) 889(81) 987(63) 1087(7). 2.1836 ..... 1982, 104, 2956.

Isomer 2 has, relatively speaking, much lower kinetic stability. The three cyclic isomers 6, 6', and 7 are less stable than the former, but more stable than the latter.

Aug 29, 2002 - Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Atomspheric Chemistry: Fundamentals and Experimental Techniques; John Wiley and Sons: New York, ...

Double proton transfers in formic acid dimer and formamidine dimer were studied as prototypes of multiple proton transfer. The potential energy surface (PES) ...

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The structures, energetics, spectroscopies, and stabilities of the singlet and triplet Si2NP isomeric species are explored at the DFT/B3LYP, QCISD, and CCSD(T) ...