中文摘要：

为了解ATP分子在实际环境中的各种性质，用密度泛函法分别计算和解析ATP分子在气态和溶剂介质中的几何结构、红外光谱、核磁共振谱、电子结构和自然键轨道，对比两种环境下ATP的性质。同时为验证模拟的可靠性，测试了ATP二钠盐的核磁共振磷谱，并将理论计算的NMR谱分别与文献数据和实测结果比较。研究表明：考虑溶剂效应的ATP分子的量化计算符合实测与文献数据，而气态环境下的计算则得出错误结论，因此构建ATP分子的理论计算模型，必须引入分子所处的真实介质环境参数。

英文摘要：

Density Functional Theory is used for computing and analyzing molecular structure, IR spectrum, NMR spectrum, electronic structure and natural bond orbital of ATP molecule in gas and solvent media respectively, and experimental NMR spectrum of ATPNa2 was provided in order to compare the computing result, experimental data and reference data. It could be concluded from the study that computed result of solvent effect considered is almost identical with experimental data and reference data. Moreover, the computed result without considering solvent effect would draw an inaccurate conclusion. Therefore, real condition parameter should be considered for any correct ATP molecule computing model.