| Calculations of heat of solvation by a simple electrostatic approach to molecular interactions |
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| 摘 要： | An extremely simple formula to estimate the heat of formation of complexes between anion and a polar molecule or between highly polar systems is presented.The formula is entirelyelectrostatic and the expression used is verified by means of perturbation theory.This formula is test-ed for several ion-molecule and molecule-molecule pairs.It is also applied to estimate the heat ofhydration of simple salts.
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Calculations of heat of solvation by a simple electrostatic approach to molecular interactions |
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| Authors: | R E Cachau H O Villar E A Castro |
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| Abstract: | An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented. The formula is entirely electrostatic and the expression used is verified by means of perturbation theory. This formula is tested for several ion-molecule and molecule-molecule pairs. It is also applied to estimate the heat of hydration of simple salts. |
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