Naslov
Quantum treatment of large amplitude motion in the formic acid dimer

Autori
Matanović, Ivana ; Došlić, Nađa, Kuehn, Oliver

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
Book of abstracts, The second Opatija Meeting on Computational Solutions in the Life Sciences / - Zagreb : Center for Computational Solutions in Life Sciences, 2007, 55-55

ISBN
978-953-6690-69-5

Skup
The second Opatija Meeting on Computational Solutions in the Life Sciences

Mjesto i datum
Opatija, Hrvatska, 04.09.2007. - 09.09.2007

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
ground state tunneling splitting; vibrationally excited state; tunneling splitting; formic acid dimer; CO stretch

Sažetak
There has been some controversy concerning the assignment of measured tunneling splittings for the formic acid dimer in the vibrational ground state and the asymmetric CO-stretching excited state. This is related to the question whether the fundamental excitation of the CO-vibration promotes or hinders tunneling. Here we will address this issue on the basis of a five-dimensional reaction space Hamiltonian which includes three large amplitude coordinates as well as two harmonic modes whose linear superposition reproduces the asymmetric CO-vibrational mode in harmonic approximation. Within density functional theory using the B3LYP functional together with a 6-311++G(3df, 3pd) basis set we obtain a ground state tunneling splitting which is about 2.4 large than the one for the CO-stretching excited state.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA