A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions

作者：Lim Teik Cheng^*; Dawson James Alexander

来源：Molecular Physics, 2018, 116(9): 1127-1132.

DOI：10.1080/00268976.2017.1407003

• Buckingham potential
• Morse potential
• parameter relationship
• wide range

This study explores the close-range, short-range and long-range relationships between the parameters of the Morse and Buckingham potential energy functions. The results show that the close-range and short-range relationships are valid for bond compression and for very small changes in bond length, respectively, while the long-range relationship is valid for bond stretching. A wide-range relationship is proposed to combine the comparative advantages of the close-range, short-range and long-range parameter relationships. The wide-range relationship is useful for replacing the close-range, short-range and long-range parameter relationships, thereby preventing the undesired effects of potential energy jumps resulting from functional switching between the close-range, short-range and long-range interaction energies.

• 出版日期2018