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“…The two-center interatomic potential of the adsorbate A with the metal atom i can be represented by an ionic potential. As such, we can get an adsorption energy that is proportional to 1/ r i A With the aid of eqs and …”

mentioning

confidence: 99%

“…The two-center interatomic potential of the adsorbate A with the metal atom i can be represented by an ionic potential. As such, we can get an adsorption energy that is proportional to 1/ r i A With the aid of eqs and …”

mentioning

confidence: 99%

“…(7) and Eq. (6) with 8) Complete details of the canonical transformations can be found in Ref. [22].…”

confidence: 99%

“…The concept of the potential energy surface has been and continues to be pivotal in understanding, characterizing, and predicting properties associated with molecules and interactions between molecules [1][2][3][4][5][6][7][8][9]. Much effort has been made to develop formulations which can directly describe the interaction between two atoms in a molecule or atomic dimer as well as form the basis to model the interaction between larger molecular systems [10][11][12][13][14][15][16][17][18][19].…”

confidence: 99%

“…While the harmonic curves do not fit torsions, angles or higher body terms, these functions have mathematical analogues in the power series of polynomials of either u or cos(nw) [36],…”

confidence: 99%