Theoretical Study on Noble Gas Molecules Containing 3d Transition Metal Atoms
2019
Hochschulschrift
Zugriff:
107
In the first chapter, we tried to find the stable noble-gas compounds FNgBNM ( M = 3d transition metal elements ) with high spin states. We started with the stable FNgBNR ( Ng = Xe, Kr, Ar ; R = H, F, CCH, OH, CHCH2,CH3 ) noble gas compounds which we had studied and replace the R groups with 3d and 4d transition metal atoms to design the new types of noble-gas compounds FNgBNM ( Ng = Xe, Kr ). In the first chapter, we used the 3d transition metal atoms ( Sc ~ Zn ). Our results showed that the linear dissociation energies and bending dissociation barriers of FNgBNM are all higher than 10 kcal/mol. We believe that the various FNgBNM molecules are stable at low temperature. In the second chapter, We replaced the 3d transition metal atoms with the 4d transition metal atoms, and have designed the noble-gas compounds FNgBNQ ( Ng = Xe, Kr ; Q = Y ~ Cd ). The linear dissociation energies and bending dissociation barriers of FNgBNQ are all higher than 15 kcal/mol. We believe that FNgBNQ can also exist at low temperature. In the third chapter, we attempted to develop the MC-DFT methods for the noble gas compounds. We increased the number of reference bond energies in the training sets to 39. Our results showed that MPW1B95 functional gives the best performance on predicting bond energies of the noble gas compounds ( MUE ~ 1.8 kcal/mol ) with the aug-cc-pVTZ basis set. The MUE can be further reduced to 1.2 kcal/mol by the MC-DFT scheme.
Titel: |
Theoretical Study on Noble Gas Molecules Containing 3d Transition Metal Atoms
|
---|---|
Autor/in / Beteiligte Person: | Tsai, Zhi-Yao ; 蔡誌曜 |
Link: | |
Veröffentlichung: | 2019 |
Medientyp: | Hochschulschrift |
Sonstiges: |
|