Total internal partition sums for molecules in the terrestrial atmosphere
Total internal partition sums for molecules in the terrestrial atmosphere
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DOI：
10.1016/s0022-2860(99)00266-5
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发表时间：
2000-02-16
影响因子：
3.8
通讯作者：
Rothman, LS
中科院分区：
文献类型：
--
作者：
Gamache, RR;Kennedy, S;Rothman, LS
计算了地球大气中大部分红外吸收分子的总内分配和（TIPS）。该清单包括主要同位素种类和许多较少丰度的同位素。这些计算是在70到3005 K的温度范围内进行的。将温度范围划分为三个区域，所得TIPS拟合为三阶多项式表达式，以便稍后快速召回总分区和Q(T)。讨论了各同位素体Q(T)的计算方法、各温度范围内划分和的收敛性、数据的拟合质量以及与其他工作的比较。(C) 2000 Elsevier Science B.V.版权所有
Total internal partition sums (TIPS) are calculated for most of the infrared absorbing molecules in the terrestrial atmosphere. The list includes the principal isotopic species and many of the lesser abundant isotopomers. The calculations are made for temperatures from 70 to 3005 K. The temperature range is divided into three regions and the resulting TIPS are fit to a third-order polynomial expression for later rapid recall of the total partition sum, Q(T). The method of calculation of Q(T) for each isotopomer, convergence of the partition sum in each temperature range, the quality of the fit of the data, and comparisons with other work are discussed. (C) 2000 Elsevier Science B.V. All rights reserved.