Title of article :
The vibrations of formaldehyde
Author/Authors :
Carter، نويسنده , , Stuart and Pinnavaia، نويسنده , , Nadja and Handy، نويسنده , , Nicholas C.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1995
Abstract :
A new six-dimensional variational code is presented for the determination of the vibrational energy levels of four-atom molecules which are either linearly connected or centrally connected. Internal (displacement) coordinates are used. It is demonstrated for the CCSD(T) surface of formaldehyde, due to Martin, Lee and Taylor, and it is shown that a small scaling of the force constants leads to a high-accuracy surface.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters