An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration

Cory C. Pye; Wolfram W. Rudolph

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration

【24h】

An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration

机译：磷酸盐离子水化的从头开始，红外和拉曼研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The low-frequency infrared and Raman spectra of sodium and potassium phosphate solutions have been measured and discussed. The geometries, energies, and vibrational frequencies of various isomers of PO_4~(3-) (H_2O)_n, n = 0 - 6 are calculated at various levels up to MP2/6-31+G~*. These properties are studied as a function of increasing cluster size. The experimental data theoretical vibrational spectra are compared.

机译：已测量和讨论了磷酸钠和磷酸钾溶液的低频红外光谱和拉曼光谱。 PO_4〜（3-）（H_2O）_n，n = 0-6的各种异构体的几何形状，能量和振动频率在MP2 / 6-31 + G〜*的不同水平上进行计算。研究这些属性是随着簇大小的增加而进行的。比较了实验数据的理论振动谱。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第41期|共10页
作者
Cory C. Pye; Wolfram W. Rudolph;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration [J] . Cory C. Pye, Wolfram W. Rudolph The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第41期

机译：磷酸盐离子水化的从头开始，红外和拉曼研究
2. Laser-induced fluorescence, electronic absorption, infrared and Raman spectra, and ab initio calculations of 1,2-dihydronaphthalene: Investigation of the out-of-plane ring modes for the ground and S_1(pi, pi~*) excited states [J] . Daniel Autrey, Zane Arp, Jaebum Choo, The Journal of Chemical Physics . 2003,第5期

机译：激光诱导的荧光，电子吸收，红外光谱和拉曼光谱以及1,2-二氢萘的从头算计算：研究基态和S_1（pi，pi〜*）激发态的面外环模
3. Laser-induced fluorescence, electronic absorption, infrared and Raman spectra, and ab initio calculations of 1,2-dihydronaphthalene: Investigation of the out-of-plane ring modes for the ground and S_1(pi, pi~*) excited states [J] . Daniel Autrey, Zane Arp, Jaebum Choo, The Journal of Chemical Physics . 2003,第5期

机译：激光诱导的荧光，电子吸收，红外光谱和拉曼光谱以及1,2-二氢萘的从头算计算：研究基态和S_1（pi，pi〜*）激发态的面外环模
4. AB INITIO INVESTIGATION OF IONIC HYDRATION WITH THE POLARIZABLE CONTINUUM MODEL [C] . Dimitrios C. Karampinos, John G. Georgiadis, Todd J. Martinez American Society of Mechanical Engineers(ASME) Summer Heat Transfer Conference(HT2005) vol.1; 20050717-22; San Francisco,CA(UA) . 2005

机译：可极化连续模型的水合从头算研究
5. Raman and infrared spectra, conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignments of some halopropenes and substituted dimethyl ether molecules. [D] . Tang, Qun. 1993

机译：拉曼光谱和红外光谱，构象稳定性，内部旋转的障碍，从头算和某些卤代丙烯和取代的二甲醚分子的振动分配。
6. Dataset on the piezo-spectroscopic behaviour of hydroxylapatite: Effect of mechanical stress on the Raman and Infrared vibrational bands from ab initio quantum mechanical simulations [O] . Gianfranco Ulian, Giovanni Valdrè 2018

机译：羟基磷灰石压电光谱行为的数据集：机械应力对拉曼光谱和红外振动带的影响从头算量子力学模拟
7. Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron [O] . -1

机译：AB Initio Superated电子的共振拉曼光谱研究
8. Infrared and Raman investigation of rare-earth phosphate glasses for potential use as radioactive waste forms. Final Report. [R] . S. H. Morgan 1989

机译：稀土磷酸盐玻璃的红外和拉曼研究可能用作放射性废物形式。总结报告。

An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration

摘要

著录项

相似文献

相关主题

期刊订阅