화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.44, 8457-8459, 1998
XH42+ dications and search for XH43+ trications (X = N, P, and As)
Structures and energies of XH42+ and XH43+ (X = N, P, and As) were calculated at the ab initio MP2/6-31G** and QCISD(T)/6-311G** levels of theory. Contrary to previous theoretical studies, the global minimum structure of PH42+ is not C-3v symmetrical 2 but a C-s symmetrical 3 with a 2e-3c bond. The structure 2 is less stable than 3 by 6.5 kcal/mol. Calculations also showed that 2 if formed will spontaneously convert into 3. The planar C-2v symmetric structure 6, with a 3c-2e bond, was found to be the only minimum for PH43+ Similarly, C-s symmetrical 8 and planar C-2v symmetric 10, each containing a 2e-3e bend, were found to be the global minima of AsH42+ and AsH43+, respectively. Thermodynamics of the deprotonation of the di- and trications studied is also discussed.