Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O.H2O

TY - JOUR

T1 - Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O.H2O

AU - Garden, Anna L.

AU - Halonen, Lauri

AU - Kjærgaard, Henrik Grum

PY - 2011/9/15

Y1 - 2011/9/15

N2 - We have calculated band profiles of the hydrogen bonded OH-stretching bands in H2O · H2O, using a local mode Hamiltonian which includes the low-energy acceptor wagging and the high energy OH-stretching motion. We use the method previously developed for coupling of OH- and OO-stretching modes. Our current results confirms that low frequency modes will lead to wider OH-stretching bands. The spread of intensity and shape of the profile from coupling to the acceptor wagging mode is different to that found from coupling to the OO-stretching mode. Combination of both results yields an OH-stretching band profile, which is around 250 cm-1 wide in the third OH-stretching overtone.

AB - We have calculated band profiles of the hydrogen bonded OH-stretching bands in H2O · H2O, using a local mode Hamiltonian which includes the low-energy acceptor wagging and the high energy OH-stretching motion. We use the method previously developed for coupling of OH- and OO-stretching modes. Our current results confirms that low frequency modes will lead to wider OH-stretching bands. The spread of intensity and shape of the profile from coupling to the acceptor wagging mode is different to that found from coupling to the OO-stretching mode. Combination of both results yields an OH-stretching band profile, which is around 250 cm-1 wide in the third OH-stretching overtone.

M3 - Journal article

SN - 0009-2614

VL - 513

SP - 167

EP - 172

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -