The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ...The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.展开更多
Ljunggren proved that the equations x^3+1=Dy^2, D】2, d|D, 3D, d is not a square (1) and x^3-1=Dy^2, d is not prime of the form 6l+1 (1)′have one positive integral solution at most. Ko Chao and Sun Chi proved that eq...Ljunggren proved that the equations x^3+1=Dy^2, D】2, d|D, 3D, d is not a square (1) and x^3-1=Dy^2, d is not prime of the form 6l+1 (1)′have one positive integral solution at most. Ko Chao and Sun Chi proved that eqs.(1) and(1)′both have no nontrivial integral solution. In this letter, we prove the following theorems.展开更多
基金Supported by the Natural Science Foundation of Hainan Province(No. 60505) and the Doctoral Research Fund of Hainan Nor-mal University.
文摘The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.
文摘Ljunggren proved that the equations x^3+1=Dy^2, D】2, d|D, 3D, d is not a square (1) and x^3-1=Dy^2, d is not prime of the form 6l+1 (1)′have one positive integral solution at most. Ko Chao and Sun Chi proved that eqs.(1) and(1)′both have no nontrivial integral solution. In this letter, we prove the following theorems.
