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polyatomic system
相关语句
  多原子体系
     CALCULATION FOR POLYATOMIC SYSTEM (Ⅱ)
     多原子体系的计算(Ⅱ)
短句来源
     When HFR eq. of a closed shell polyatomic system is resolved with N bases (X_1, X_2, …, X_n), N MOs (α_1=(sum from v=1 to m)C_(v,t)X_■ i=1,2,..., n) are gotten.
     用N个基{X_1,X_2,…,X_n}求解闭壳层多原子体系的HFR方程,得到N条MO(a_i=sum from v=1 to n C_(v,i)X_v,i=1,2,…,n)。
短句来源
     The first order reduced density matrix ρ_1 for a polyatomic system having 2n electrons can be constructed resolving HFR Eq. from n basis.
     对具2n个电子的多原子体系,其一阶约化密度矩阵可用n个基求解HFR方程的方式构出。
短句来源
  “polyatomic system”译为未确定词的双语例句
     Colour Reaction of Polyatomic System of Chloro-phosphonazo Ⅲ-Copper( Ⅱ )-O-Phenanthroline Hydrate-Rare Earth Elements and its Application
     偶氮氯膦Ⅲ-铜-邻菲啰啉-稀土体系的显色反应及应用
短句来源
     Double-body Functional Methods in Polyatomic System
     原子多体计算中的两体函数方法
短句来源
     In this paper a recently offered theory model-semirigid vibrating rotor target (SVRT) model, which is a dimension-reduced model handling polyatomic system reaction, is adopted to study polyatomic molecule reaction.
     在这一模型中,参加反应的多原子分子被处理为两个不同的刚性部分,这两个刚性部分能沿通过它们质心的直线做一维振动,它的空间运动被严格处理为一个一般的不对称转子。 由于它较准确地处理了空间转动,所以SVRT模型能够正确地体现反应体系的立体动力学效应,这一点对研究多原子分子反应是非常重要的。
短句来源
  相似匹配句对
     system).
     系统)。
短句来源
     SYSTEM
     系统
短句来源
     CALCULATION FOR POLYATOMIC SYSTEM (Ⅱ)
     多原子体系的计算(Ⅱ)
短句来源
     Double-body Functional Methods in Polyatomic System
     原子多体计算中的两体函数方法
短句来源
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  polyatomic system
The origin of dynamic instability of molecular configurations is investigated from the standpoint of the virial theorem for second derivatives and a new proof of this theorem is provided for an arbitrary polyatomic system.
      
A general Born-Huang treatment of quantum dynamics for multiple interacting electronic states is considered for a polyatomic system.
      
A general BH treatment is presented for a polyatomic system evolving on n adiabatic electronic states.
      


The first order reduced density matrix ρ_1 for a polyatomic system having 2n electrons can be constructed resolving HFR Eq. from n basis. The ρ_1 also can be constructed from this n basis, which now is orthogonalized. For some small molecules, such as FH, CH_4 ..., well approximation are obtained from n modified valence bonds.

对具2n个电子的多原子体系,其一阶约化密度矩阵可用n个基求解HFR方程的方式构出。ρ_1也可以把这n个基正交归一化后构出。对一些小分子,如FH,CH_4等从n个修正价键基出发得到了近似程度较高的ρ_1。

When HFR eq. of a closed shell polyatomic system is resolved with N bases (X_1, X_2, …, X_n), N MOs (α_1=(sum from v=1 to m)C_(v,t)X_■ i=1,2,..., n) are gotten. The first order reduced density matrix of the system is written as ρ_1(a)=2(sum from i=1 to occ)|α_i><α_i|. The element of density matrix P, which is defined by Pople, is P_(μv)=2(sum from i=1)C_(μl)C_v~m. Taking out OCC rows from P, OCC functions arc formed A_1=(sum from i=1 to m)P_(μl,v)X_v. Under a certain condition the following formula...

When HFR eq. of a closed shell polyatomic system is resolved with N bases (X_1, X_2, …, X_n), N MOs (α_1=(sum from v=1 to m)C_(v,t)X_■ i=1,2,..., n) are gotten. The first order reduced density matrix of the system is written as ρ_1(a)=2(sum from i=1 to occ)|α_i><α_i|. The element of density matrix P, which is defined by Pople, is P_(μv)=2(sum from i=1)C_(μl)C_v~m. Taking out OCC rows from P, OCC functions arc formed A_1=(sum from i=1 to m)P_(μl,v)X_v. Under a certain condition the following formula is right ρ_1(A)=2(sum from ij)|A_i>S_(ij)~(-1)<α_i|=ρ_1(α). It would be likely possiblc to calculate ρ_1 of large segments of DNA or protein according to the clue. If ρ_1 of protein or DNA is regarded as a high structure, then ρ_1contains more informations than primary, secondary, tertiary, quatemary structure of DNA or protein and they ate included in ρ_1.

用N个基{X_1,X_2,…,X_n}求解闭壳层多原子体系的HFR方程,得到N条MO(a_i=sum from v=1 to n C_(v,i)X_v,i=1,2,…,n)。体系的一阶约化密度矩阵可写为ρ_1(α)=2sum from i=1 to occ|a>S_(ij)~(-1)

 
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