|B. Sc. 1991 (Physics, Nanjing University),
M. Sc. 1994 (Chemical Physics, Dalian Institute of Chemical Physics),
Ph. D. 1997 (Chemical Physics, University of Science and Technology of China)
|Theoretcial molecular vibrational-rotational spectra|
In 2016, we for the first time computed rotational-vibrational levels of CH5+,
"the Holy Grail of the rotational motion of this highly fluxional cation" as one editor puts it.
Our calculation suggests that the first ever experimental assignment of this ion by Asvany et al. [Science, 347, 1346(2015)] may be wrong.
Our assignment suggests an error of 2 cm-1. Experimental assignment suggests an error of 34 cm-1.
It is not a done deal, but you tell me who is right? It looks like that blue is a better match for blue and red is a better match for red.
See reports by these web sites
In 2013, we developed a new method to compute rovibrational levels of a molecule which uses internal coordinates and an Eckart frame. Use of Eckart frame reduces the coupling between vibration and rotation.
[ J. Chem. Phys. 138 (2013) 104106]
In 2008, we computed vibrational levels of the 6-atom CH5+ ion by solving 12-dimensional Schroedinger equation with no approximation. This ion is undergoing large amplitude motion on its 120 minima.
[ J. Chem. Phys. 129 (2008) 234102]
In 2004, we computed rovibrational levels of the 5-atom CH4 molecule by solving 10-dimensional Schroedinger equation with no approximation.
[ J. Chem. Phys. 121 (2004) 2937]
In 2003, we computed vibrational levels of the 5-atom CH4 molecule by solving 9-dimensional Schroedinger equation with no approximation. [ J. Chem. Phys. 119 (2003) 101]