Density Functional Method Studies of X H (X=C, N, O, Si, P, S) Bond Dissociation Energies The performances of the density functional theory (DFF) methods in calculating X-H bond dissociation energies (BDE, X=C, N, O, Si, P, S) were evaluated. It... 傅尧,董晓昱,王毅敏,... -...
, also known as "Hess's Law of Constant Heat Summation," states that the total enthalpy of a chemical reaction is the sum of the enthalpy changes for the steps of the reaction. Therefore, you can find enthalpy change by breaking a reaction into component steps that have known enthalpy valu...
Valence bond approach for calculating bond energies of diatomic intermetallic compounds with multiple bonds and comparison with experimentdoi:10.1002/qua.560140843Karl A. GingerichJohn Wiley & Sons, Inc.
valencealloys 640302* -- atomic, molecular & chemical physics-- atomic & molecular properties & theoryThe experimental dissociation energies of 19 diatomic intermetallic molecules with multiple bonds are compared with the corresponding values calculated by a previously proposed empirical valence bond model....