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Cover Image, Volume 114, Issue 20
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24755
Subject(s) - cover (algebra) , conical intersection , ab initio , physics , chemistry , computer science , combinatorics , quantum mechanics , mathematics , molecule , mechanical engineering , engineering
This “moon in black sky”, based António J. C. Varandas' report on page 1327 (DOI: 10.1002/qua.24580 ), shows the accurate ab initio ‐based CHIPR form for hydroperoxyl radical in relaxed hyperspherical coordinates, an important species discussed in this report. The “man's face in this moon” shows a “nose” (conical intersection), two “cheek drooping eyes” (equivalent minima corresponding to equilibrium isomers), a blue “moustache” (hydrogen‐oxygen van der Waals minima), and a single “pink curly hair hanging over the face” [reactive trajectory elucidating the importance of hydrogen bonding in the reaction O + OH ↔ (O. . .HO)* ↔ HO 2 * → H + O 2 at low energies]. Moral: valence and long‐range forces make electronic structure and dynamics calculations challenging in odd‐hydrogen.