A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3 from a multiproperty fit to ab initio calculations, and to experimental spectroscopic, inelastic scattering, and kinetic isotope thermal rate data
A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3 from a multiproperty fit to ab initio calculations, and to experimental spectroscopic, inelastic scattering, and kinetic isotope thermal rate data
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基态 O3 的真实双多体膨胀 (DMBE) 势能面，从多属性拟合到从头算，以及实验光谱、非弹性散射和动能同位素热速率数据
DOI：
10.1080/00268978800101451
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发表时间：
1988
影响因子：
1.7
通讯作者：
A. Pais
中科院分区：
文献类型：
--
作者：
A. Varandas;A. Pais
报道了用双多体展开(DMBE)方法计算臭氧基态电子态的一个新的单值势能面。DMBE公式中出现的参数是通过从头算能量的多性质分析，以及光谱、不完全全散射截面和动力学热速率测量的实验数据确定的。在此基础上，用准经典轨迹法计算了18O+16O2→18O16O+16O同位素交换反应在300K<；T<；2000K温度范围内的热速率系数。
A new single-valued potential energy surface is reported for the ground electronic state of ozone from the double many-body expansion (DMBE) method. The parameters appearing in the DMBE formalism are determined from a multiproperty analysis using ab initio energies, and experimental data from spectroscopic, incomplete total scattering cross section, and kinetic thermal rate measurements. Based on this new surface, thermal rate coefficients for the 18O + 16O2 → 18O16O + 16O isotope exchange reaction are also reported over the temperature range 300 < T < 2000 K from the quasi-classical trajectory method.