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ab initio wavefunction 初始波函数
The agreement was declared void ab initio. 此协议自一开始就被宣布无效。
The ab initio design of the new car was accepted. 新车最初的设计已被接纳。
A revoked civil activity is void ab initio. 被撤销的民事行为从行为开始起无效。
A void civil activity is void ab initio. 第二款的英译可大大精简如下,请指正
An invalid or canceled contract is not legally binding ab initio. 无效的合同或者被撤销的合同自始没有法律约束力。
Transplant and Application of Gauss 80 Ab Initio Program. Gauss 80从头计算程序的移植和应用
An ab initio study on the geometry of complex Benzene-I2[J]. 引用该论文李新营;赵永芳;井孝功;秦艳利;其木苏荣;苏文辉.
An ab initio potential energy surface of He-LiH complex[J]. 引用该论文黄武英;凤尔银;季学韩;崔执凤.
Ab initio study of the Structure and Decomposition for RDX[J]. 引用该论文陆裕平;朱俊;程新路;程艳;杨向东;董洁.
Ab initio investigation of structures and stability of GanNm Clusters[J]. 引用该论文李恩玲;陈贵灿;王雪文;马德明;薛英;马红.
Ab initio simulations of optical and thermodynamic properties of LiF[J]. 引用该论文史海峰;代雪峰;姬广富;刘红;龚自正;郭永新.
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries. 爱伦及其同事应用从头计算法来考查SCF MO计算对于预示分子平衡几何形的适宜性。
The anisotropy which is neglected in CFT calculations is considered in ab initio ones . 进一步计算杂质Cr3十进入A12O3后对周围晶格的影响，发现Cr3+对其第三近邻原子的影响仍不可忽略。
AB INITIO STUDIES ON THE ELECTRONIC STRUCTURES OF METALLOCARBOHEDRENE Hf 8C 12 CLUSTER ? Hf_8C_(12)金属碳多面体电子结构的从头计算研究
The structure changes of forced out PPS were analyzed with ab initio calculation. 通过量子化学计算，对挤出后PPS结构变化进行了理论分析。
The quantum chemical ab initio has been used to investigate systematically a series of meaningful small molecules. 近几年来,随着计算策略的改进和计算机技术的进步,对小分子进行高精度的理论计算已经成为可能。
Multiphoton ionization mass spectrum of ammonia-methanol complex cluster and ab initio calculation[J]. 引用该论文许明坤;张树东;孔祥和;蔡廷栋;姜素蓉.
All constants appearing in the equations must be obtained beforehand from experimental data or ab initio calculations. 分子力学模型的所有常数均通过实验数据或[[第一原理]]计算结果得到。参数和方程的优化结果称为[[分子力场]]。
Its interaction with hydrogen was studied thoroughly via ab initio and grand canonical Monte Carlo calculations. 研究人员还在这个材料中添加了锂离子，以提高其存储容量。