van der Waals states in ozone and their influence on the threshold spectrum of O3(X1A1). I. Bound states.
van der Waals states in ozone and their influence on the threshold spectrum of O3(X1A1). I. Bound states.
复制标题
臭氧中的范德华态及其对 O3(X1A1) 阈值光谱的影响。
DOI：
10.1063/1.1603737
复制
发表时间：
2003
影响因子：
4.4
通讯作者：
M. Joyeux
中科院分区：
文献类型：
--
作者：
S. Grebenshchikov;R. Schinke;P. Fleurat‐Lessard;M. Joyeux
利用精确的量子力学计算和从头算势能面研究了几种臭氧同位素的阈值光谱。解离通道中的浅货车范德华最小值，与深的主威尔斯阱由80 cm−1高的势垒隔开，被证明可以容纳可分配状态的长过程。结果表明，对于所有研究的同位素组成，电离附近臭氧的致密振动光谱都是由货车范德华型态主导的。
Threshold spectra of several isotopomers of ozone are studied using accurate quantum mechanical calculations and an ab initio potential energy surface. Shallow van der Waals minima in the dissociation channels, separated from the deep main wells by an 80 cm−1 high barrier, are shown to accommodate long progressions of assignable states. As a result, dense vibrational spectrum of ozone near dissociation is dominated by van der Waals-type states for all studied isotope compositions.