'Troublesome' Vibrations of Aromatic Molecules in Second-Order Moller-Plesset and Density Functional Theory calculations: Infrared Spectra of Phenol and Phenol-OD Revisited

Danuta Michalska; Wiktor Zierkiewicz; Dariusz C. Bienko

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'Troublesome' Vibrations of Aromatic Molecules in Second-Order Moller-Plesset and Density Functional Theory calculations: Infrared Spectra of Phenol and Phenol-OD Revisited

机译：二阶Moller-Plesset模型和密度泛函理论计算中芳香分子的“麻烦”振动：苯酚和苯酚-OD的红外光谱

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The infrared spectra of phenol and phenol-OD are thoroughly reinvestigated, to resolve the contradictory assignment of some vibrations.

机译：彻底重新研究了苯酚和苯酚-OD的红外光谱，以解决某些振动的矛盾分配。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第38期|共6页
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Danuta Michalska; Wiktor Zierkiewicz; Dariusz C. Bienko;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. "Troublesome" Vibrations of Aromatic Molecules in Second-Order Moller-Plesset and Density Functional Theory calculations: Infrared Spectra of Phenol and Phenol-OD Revisited [J] . Danuta Michalska, Wiktor Zierkiewicz, Dariusz C. Bienko The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第38期

机译：二阶Moller-Plesset模型和密度泛函理论计算中芳香分子的“麻烦”振动：苯酚和苯酚-OD的红外光谱
2. Performance of Moller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules [J] . Matczak Piotr, Wojtulewski Slawomir Journal of molecular modeling . 2015,第3期

机译：Moller-Plesset二阶摄动理论和密度泛函理论在预测亚锡烷基与芳族分子相互作用中的性能
3. Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol [J] . V. Krishnakumar, N. Jayamani, R. Mathammal, Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering . 2009,第11期

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4. The Vibrational Spectra of Bactericide molecules: Terahertz Spectroscopy and Density Functional Theory Calculations [C] . Xiaowei WANG, Qiang WANG International photonics optoelectronics meetings . 2011

机译：杀菌分子的振动光谱：太赫兹光谱和密度泛函理论计算
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. Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study [O] . Mudar A Abdulsattar 2013

机译：从分子到氢化金刚石纳米晶体的红外振动光谱的尺寸变化：密度泛函理论研究
7. “Troublesome ” Vibrations of Aromatic Molecules in Second-Order Mo1ller-Plesset and Density Functional Theory Calculations: Infrared Spectra of Phenol and Phenol-OD Revisited [O] . Danuta Michalska, Wiktor Zierkiewicz, Dariusz C. Bieńko, 2015

机译：二阶mo1ller-plesset中芳烃分子的“麻烦”振动和密度泛函理论计算：苯酚和酚-OD的红外光谱重新检测
8. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory. [R] . Huang, L., Lambrakos, S. G., Shabaev, A., 2016

机译：用密度泛函理论计算砷 - 水配合物的振动和电子激发态吸收光谱。

'Troublesome' Vibrations of Aromatic Molecules in Second-Order Moller-Plesset and Density Functional Theory calculations: Infrared Spectra of Phenol and Phenol-OD Revisited

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