Potential function of the ozone molecule: global calculations of the rovibrational states and the dissociation behavior

机译：臭氧分子的潜在功能：罗维态和解离行为的全局计算

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Various empirical and ab initio potential energy surfaces (PES) of ozone are compared with recent accurate PES obtained by a variational fit to spectroscopic data. The value of the dissociation energy D$-e$/ obtained from this PES agrees well with recent experimental values. Problems in the normal mode assignment of highly excited vibrational states are discussed.

机译：将各种经验和AB初始能量表面（PE）与近近近型精确的PE与光谱数据进行比较。与最近的实验值，解离能量D $ -e $ /获得的价值良好。讨论了高兴奋的振动状态的正常模式分配中的问题。

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《Symposium and school on high-resolution molecular spectroscopy》|2000年||共10页
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Vladimir G. Tyuterev; T.Cours; Sergey A. Tashkun; Alain Barbe; P.Jensen;
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中图分类光谱学;
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入库时间 2022-08-20 19:25:47

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专利

1. Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function [J] . Tyuterev VG., Schwenke DW., Jensen P., Chemical Physics Letters . 2000,第3a4期

机译：根据经验势函数对臭氧分子的振动能量进行EKE变分计算
2. Variational EKE-calculations of rovibrational energies ofthe ozone molecule from an empirical potential function [J] . Tyuterev Ul. G. Chemical Physics Letters . 2000,第3a4期

机译：根据经验势函数对臭氧分子的旋转能量进行EKE变分计算
3. Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function [J] . Tyuterev VG., Schwenke DW., Jensen P., Chemical Physics Letters . 2000,第3a4期

机译：根据经验势函数对臭氧分子的振动能量进行EKE变分计算
4. Potential function of the ozone molecule: global calculations of the rovibrational states and the dissociation behavior [C] . Vladimir G. Tyuterev, T.Cours, Sergey A. Tashkun, Symposium and school on high-resolution molecular spectroscopy . 2000

机译：臭氧分子的潜在功能：罗维态和解离行为的全局计算
5. Study of the structure and reactivity of the radical cations and anions of cysteine, its derivatives, and cysteine-containing peptides using ion-molecule reactions, infrared multi-photon dissociation spectroscopy, and density functional theory calculations. [D] . Osburn, Sandra. 2013

机译：使用离子分子反应，红外多光子解离光谱和密度泛函理论计算研究半胱氨酸，其衍生物和含半胱氨酸的肽的自由基阳离子和阴离子的结构和反应性。
6. Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants [O] . Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar -1

机译：在连续溶剂计算中添加显式溶剂分子以计算酸离解常数
7. Total ozone mass calculation to assess the global ozone behavior [O] . José Luis Pinedo Vega, Carlos Ríos Martínez, Mario Molina Almaraz, 2018

机译：总臭氧量计算以评估全球臭氧行为
8. Global potential energy surfaces of the lowest two (sup 1)A(prime) states of the ozone molecule: Theoretical determination and analysis [R] . Atchity, G J 1993

机译：臭氧分子的最低两个（sup 1）a（主要）状态的全球势能面：理论确定和分析

Potential function of the ozone molecule: global calculations of the rovibrational states and the dissociation behavior

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