相同关键词【NBO】论文列表 -- 中国光学期刊网

相同关键词【NBO】论文列表

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Quantum Chemical and Corrosion Inhibition Studies of (4-Chlorophenyl)-N-(4-Methylphenyl) Nitrone

Rubarani. P. Gangadharan ^1,*S. Sampath Krishnan ²M. Thirumalaikumar ³

作者单位

摘要

¹ Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, Tamil Nadu, India

² Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602117, Tamil Nadu, India

³ Department of Applied Chemistry, Sri Venkateswara College of Engineering, Chennai 602117, Tamil Nadu, India

Molecular orbital analysis Corrosion inhibition NBO analysis

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光谱学与光谱分析

2019, 39(12): 3940

Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid

C. Charanya ¹S. Sampathkrishnan ²N. Balamurugan ^3,*

作者单位

摘要

¹ Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

² Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

³ Department of Physics, Dhanalakshmi College of Engineering, Tambaram, Chennai, Tamil Nadu, India

DFT NBO NPA

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光谱学与光谱分析

2019, 39(3): 977

Quantum Chemical Calculations on 4-［2-(Tert-Butylamino)-1-Hydroxyethyl］-2-(Hydroxymethyl) Phenol by Density Functional Theory

Rubarani P Gangadharan ^1,*S Sampath Krishnan ²

作者单位

摘要

¹ Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India

² Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602117, India

DFT NBO Density of states

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光谱学与光谱分析

2018, 38(11): 3631

Natural Bond Orbital (NBO), Natural Population Analysis (NPA) and Non Linear Optical Properties of (1S, 2R)-2-amino-1-phenylpropan-1-ol Using DFT Method

C. Charanya ¹S. Sampathkrishnan ²N. Balamurugan ^3,*

作者单位

摘要

¹ Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

² Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

³ Department of Physics, Dhanalakshmi College of Engineering, Tambaram, Chennai, Tamil Nadu, India

DFT NBO NPA NLO

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光谱学与光谱分析

2017, 37(9): 2984

Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate

C. Charanya ¹S. Sampathkrishnan ²N. Balamurugan ^3,*

作者单位

摘要

¹ Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamilnadu, India

² Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamilnadu, India

³ Department of Physics, Sri Lakshmi Ammaal Engineering College, Chennai, Tamilnadu, India

LAO DFT NBO NCA

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光谱学与光谱分析

2016, 36(8): 2721

Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of 2-［(2, 3-Dimethylphenyl) Amino］Benzoic Acid

N. Balamurugan ^1,*S. Sampathkrishnan ²C. Charanya ³

作者单位

摘要

¹ Department of Physics, Sri Lakshmi Ammaal Engineering College, Chennai, Tamil Nadu, India

² Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105 Tamil Nadu, India

³ Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

DMPABA DFT NBO NPA

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光谱学与光谱分析

2016, 36(4): 1273

Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone

Rubarani P. Gangadharan ^1,*S. Sampath Krishnan ²

作者单位

摘要

¹ Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai602105, Tamil Nadu, India

² Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai602105, Tamil Nadu, India

Density functional theory (DFT) Natural Bond Orbital (NBO) Analysis Hyperpolarizability

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光谱学与光谱分析

2015, 35(6): 1506

微纳技术与精密机械

K_0.5Na_0.5NbO₃无铅压电陶瓷的烧结特性

朱孔军 ^1,*孟兆磊 ^1,2裘进浩 ¹王道利 ¹赵淳生 ²

作者单位

摘要

¹ 南京航空航天大学智能材料与结构航空科技重点实验室,江苏南京 210016

² 南京航空航天大学智能材料与结构精密驱动研究所,江苏南京 210016

为了制备高性能无铅压电陶瓷,采用固相合成法和水热法合成了(K_xNa_1-x)NbO₃ (KNN)无铅压电陶瓷粉体。利用压制成型法在不同压力下成型,对不同粉体的烧结性能进行了对比,研究了粘结剂(PVA)添加量和陶瓷密度之间的关系,测量了用不同电压极化后陶瓷的压电特性,以及介电常数与温度之间的关系。结果表明:与固相合成法相比,水热合成的粉体有更好的烧结性,添加K会降低陶瓷的烧结性,陶瓷的密度对烧结温度非常敏感。1050 ℃保温2 h得到的K_0.5Na_0.5NbO₃陶瓷具有较高的压电常数d33 (90 pC/N),该陶瓷的居里温度为410 ℃。

无铅压电陶瓷水热法烧结特性 (K (K Na)NbO₃ Na)NbO₃ lead-free piezoelectric ceramics hydrothermal method sinterability

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光学精密工程

2009, 17(1): 132

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