Calculated vibrational states of ozone up to dissociation
نویسندگان
چکیده
منابع مشابه
First-principles prediction and partial characterization of the vibrational states of water up to dissociation
A new, accurate, global, mass-independent, first-principles potential energy surface (PES) is presented for the ground electronic state of the water molecule. The PES is based on 2200 energy points computed at the all-electron aug-cc-pCV6Z IC-MRCI(8,2) level of electronic structure theory and includes the relativistic one-electron massvelocity and Darwin corrections. For H2 O, the PES has a dis...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4941559