Theoretical Calculation of Oxygen Isotopic Fractionation of Tenorite

Tenorite is an oxide of cupper which has been well documented on its structure,force constants and spectrum.Based on the isotopic shifts of its spectrum calculated from the force constants of tenorite,its reduced partition function ratios were calculated,from which an oxygen isotopic fractionation curve between tenorite and water was obtained:10^3lnα=2.51X^2-14.87X 6.31(X=10^3/T)Oxygen isotopic fractionation of tenorite was also calculated with the modified increment method of Zheng(1991),and another equation was obtained:10^3lnα=2.89X^2-13.10X 3.92(X=10^3/T) Calculated results of the two different models were fitted and possible deviation involved in the calcuation was also discussed.

Theoretical calculation of oxygen isotopic fractionation of tenorite

Tenorite is an oxide of cupper which has been well documented on its structure, force constants and spectrum. Based on the isotopic shifts of its spectrum calculated from the force constants of tenorite, its reduced partition function ratios were calculated, from which an oxygen isotopic fractionation curve between tenorite and water was obtained: 10³lnα = 2.51X ²-14.87X + 6.31 (X = 10³/T) Oxygen isotopic fractionation of tenorite was also calculated with the modified increment method of Zheng (1991), and another equation was obtained: 10³lnα= 2.89 X³ - 13.10X + 3.92 (X = 10³/T) Calculated results of the two different models were fitted and possible deviation involved in the calculation was also discussed. This project was financially supported by the National Natural Science Foundation of China (No. 49303040).