Determining surface phase diagrams including anharmonic effects
نویسندگان
چکیده
منابع مشابه
Including anharmonic and Duschinsky effects
CASSCF/MRCI/aug-cc-pVQZ~no g! and RCCSD~T!/aug-cc-pVQZ potential energy functions were reported for the à B1 and X̃ A1 states of CF2 , respectively. Vibrational wave functions of the symmetric stretching and bending modes of the two states of CF2 were obtained in variational calculations, employing Watson’s Hamiltonian for a nonlinear molecule and anharmonic vibrational wave functions expressed ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2019
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.100.174106