Department of Molecular and Laser Physics, IMM, Radboud University, Nijmegen, The Netherlands.
J Chem Phys. 2010 Oct 7;133(13):131103. doi: 10.1063/1.3475517.
We report a joint experimental and theoretical study that directly tests the quality of the potential energy surfaces used to calculate energy changing cross sections of water in collision with helium and molecular hydrogen, at conditions relevant for astrophysics. Fully state-to-state differential cross sections are measured for H(2)O-He and H(2)O-H(2) collisions at 429 and 575 cm(-1) collision energy, respectively. We compare these differential cross sections with theoretical ones for H(2)O+H(2) derived from state-of-the-art potential energy surfaces [P. Valiron et al., J. Chem. Phys. 129, 134306 (2008)] and quantum scattering calculations. This detailed comparison forms a stringent test of the validity of astrophysics calculations for energy changing rates in water. The agreement between theory and experiment is striking for most of the state-to-state differential cross sections measured.
我们报告了一项联合实验和理论研究,该研究直接测试了用于计算与氦和氢气碰撞的水中能量变化截面的势能面的质量,这些条件与天体物理相关。我们分别在 429 和 575 cm(-1) 的碰撞能下测量了 H(2)O-He 和 H(2)O-H(2)碰撞的全态-态微分截面。我们将这些微分截面与从最先进的势能面[P. Valiron 等人,J. Chem. Phys. 129, 134306 (2008)]和量子散射计算得出的 H(2)O+H(2)的理论微分截面进行了比较。这种详细的比较对天体物理计算水中能量变化率的有效性形成了严格的检验。对于测量的大多数态-态微分截面,理论与实验之间的一致性令人瞩目。