Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate
C. Charanya1, S. Sampathkrishnan2, N. Balamurugan3*
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
Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate
C. Charanya1, S. Sampathkrishnan2, N. Balamurugan3*
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
摘要： The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate (LAO) have been recorded and analyzed. The fundamental vibrational wave numbers intensities of vibrational bands and optimized geometrical parameters of the compound were evaluated using DFT (B3LYP) method with 6-31+G(d,p) basis set. Natural Bond Orbital (NBO) and Natural Population Analysis (NPA) analysis for the LAO compound was carried out. Mulliken population analyses on atomic charges were also calculated.
关键词：LAO;DFT;NBO;NCA
Abstract：The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate (LAO) have been recorded and analyzed. The fundamental vibrational wave numbers intensities of vibrational bands and optimized geometrical parameters of the compound were evaluated using DFT (B3LYP) method with 6-31+G(d,p) basis set. Natural Bond Orbital (NBO) and Natural Population Analysis (NPA) analysis for the LAO compound was carried out. Mulliken population analyses on atomic charges were also calculated.
通讯作者:
N. Balamurugan
E-mail: n_rishibalaa@yahoo.co.in
引用本文:
C. Charanya1, S. Sampathkrishnan2, N. Balamurugan3*. Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate[J]. 光谱学与光谱分析, 2016, 36(08): 2721-2724.
C. Charanya1, S. Sampathkrishnan2, N. Balamurugan3*. Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(08): 2721-2724.
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