Some stationary points on the potential energy surface of [Si, N, N, P] system were located at the B3LYP/6-311G(d) and Q......

Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels.......

Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels.......

在密度泛函和从头算的理论下,研究了双重态[Si,O,C,P]自由基的结构和生成路径。在B3LYP/6-311G（d）水平下,计算得到13个异构体和15个......

采用DFT，QCISD及CCSD（T）方法分别对二重态的[Si，C，S]^＋和[Si，C，S]^-体系势能面进行理论计算，用QCISD／6—311＋G（d）方法，在[Si，C，S]^＋和[Si，C，S]^-体系中......

本文在B3LYP/6-311G(d)和QCISD(T)/6—311+G(2df)水平下研究了[Si,N,N,P]和[C,N,N,P]体系的异构体结构和相对能量,得到了这两个体......