在温度梯度下高温熔体中Mg, Ca, Li等同位素分馏数据
收藏国家地球系统科学数据中心2020-04-27 更新2024-03-04 收录
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资源简介：
由量子化学计算方法得出在温度梯度下高温硅酸盐熔体中Mg、Ca、Li等同位素分馏数据，并提供了一个基于局部热力学平衡方法的理论来评估在很宽的温度范围内的同位素热力学分馏。数据来自于理论推导的温度梯度下的公式计算，其中涉及的分子频率振动用基于第一性原理的量子化学计算。计算软件为Guassian。数据量共55kb。
Isotope fractionation data for elements including Mg, Ca, Li and others in high-temperature silicate melts under temperature gradients were obtained via quantum chemical calculation methods. A theory based on the local thermodynamic equilibrium approach is provided to evaluate thermodynamic isotope fractionation over a wide temperature range. The dataset is derived from calculations using theoretically formulated equations under temperature gradients, where molecular vibrational frequencies were computed via first-principles-based quantum chemical simulations. The computational software used was Gaussian. The total size of this dataset is 55 kb.
提供机构：
中国科学院地球化学研究所
创建时间：
2020-04-27
