Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry. 将量子力学应用于原子结构,分子键及光谱学即形成量子化学(QC)。
The basic principle and theory of quantum chemistry. 量子化学(QC)理论计算方法的基本原理。
The calculation of the quantum chemistry shows the reaction mechanism of the condensation reaction. 利量子化学(QC)计算方法讨论了该缩合反应的机理。
In this paper, the rate constant and equilibrium constant of the crack reaction of methyl silicane were obtained with the transition state theory and quantum chemistry calculation. 本文采用过渡态理论和量子化学(QC)计算方法,首次计算得到了甲硅烷裂解反应的速率常数和平衡常数,并对结果进行了讨论。
Significant biological applications of quantum chemistry are on the increase. 量子化学(QC)的重要生物学应用正在不断增加。