NBO ANALYSIS OF STRUCTURAL AND ELECTRONIC PROPERTIES IN B30N20

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ESMKHANI RAHIM; MONAJJEMI MAJID

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:10 | Issue:1 Page(s): 1-9

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Title

NBO ANALYSIS OF STRUCTURAL AND ELECTRONIC PROPERTIES IN B30N20

Author(s)

ESMKHANI RAHIM | MONAJJEMI MAJID | Issue Writer Certificate

Keywords

DFT CALCULATIONQ2

BORON-NITRIDE (B30N20)Q2

PRIMITIVEQ2

NBO ANALYSISQ2

EXCHANGE AND CORRELATION ENERGYQ2

Abstract

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 03 program. A mathematical equation of third degree was exploited for the correlation and exchange energy with the number of PRIMITIVEs. The Natural Bonding Orbital (NBO) analysis were performed on the B30N20 at the B3LYP/6-31G level of theory.

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APA: Copy

ESMKHANI, RAHIM, & MONAJJEMI, MAJID. (2013). NBO ANALYSIS OF STRUCTURAL AND ELECTRONIC PROPERTIES IN B₃₀N₂₀. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(1), 1-9. SID. https://sid.ir/paper/207695/en

Vancouver: Copy

ESMKHANI RAHIM, MONAJJEMI MAJID. NBO ANALYSIS OF STRUCTURAL AND ELECTRONIC PROPERTIES IN B₃₀N₂₀. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;10(1):1-9. Available from: https://sid.ir/paper/207695/en

IEEE: Copy

RAHIM ESMKHANI, and MAJID MONAJJEMI, “NBO ANALYSIS OF STRUCTURAL AND ELECTRONIC PROPERTIES IN B₃₀N₂₀,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 1, pp. 1–9, 2013, [Online]. Available: https://sid.ir/paper/207695/en

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