Title of article :
What is the structure of ?
Author/Authors :
Ortega-Moo، نويسنده , , Cristina and Cervantes، نويسنده , , Jorge and Mendez-Rojas، نويسنده , , Miguel Angel and Pannell، نويسنده , , Keith H. and Merino، نويسنده , , Gabriel، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2010
Pages :
3
From page :
1
To page :
3
Abstract :
In 1992, Korkin and Schleyer studied in silico the structure of Si 3 H 5 - and concluded that the lowest-energy isomer of this anion has a non-planar Cs structure. More recently, Xiao et al. claimed that a cyclic form is the global minimum structure. However, they did not compare the computed energy with any other structural options. In this manuscript we reexamine the Si 3 H 5 - structure by using a genetic algorithm. We found that two dissimilar structures are candidates to be the global minima structure. One of them was reported by Xiao and coworkers, but a second one, with a coordinatively unsaturated silyl-disilene like structure, is only 0.1 kcal mol−1 less stable.
Journal title :
Chemical Physics Letters
Serial Year :
2010
Journal title :
Chemical Physics Letters
Record number :
1928848
Link To Document :
بازگشت