화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.26, 7556-7562, 2009
Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates
We describe multidimensional extensions to a one-dimensional approach to tunneling splittings using a relaxed potential in the imaginary-frequency normal mode of the relevant saddle point (Wang, Y.; Bowman, J. M. J. Chem. Phys. 2008, 129, 121103). Tests of these extensions are given for H3O+ and NH3 where full dimensional tunneling splittings are available and for the vinyl radical using a new full-dimensional potential energy surface.