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Theoretical computation of the electronic affinity of the BO and BO2 molecules.

1988; Elsevier BV; Volume: 166; Linguagem: Inglês

10.1016/0166-1280(88)80429-9

1872-7999

Fernando Mota, Juan J. Novoa, Ana Ramírez,

Advanced Chemical Physics Studies

The electronic affinity of BO and BO2 is computed using “ab initio” methods which include the electronic correlation at the MP2 level. The agreement of the computed results, CIPSI values are 2.17 and 4.20 eV, respectively, with the experimental data is discussed.