Theoretical investigation on P60(D3d) cluster

Xu Ri Huang; Jian Nan Feng; Ze Sheng Li; Chia Chung Sun; Gang Zhang

Theoretical investigation on P₆₀(D_3d) cluster

Xu Ri Huang, Jian Nan Feng, Ze Sheng Li, Chia Chung Sun, Gang Zhang

Jilin University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The structure of P₁₂(D_3d) is optimized under 6-31G * basis set by using Gaussian-92 program, the relative energy of 3P₄(T₄)→P₁₂(D_3d), ΔE = EP₁₂(D_3d) -3EP₄(T_d) = -79. 844 kj/mol, is investigated. The result calculated by Marco was ΔE = P₁₂ (D_3d) -3EP₄(T_d) =-32 kj/mol by using TUBOMOLE program SVP basis set. Comparing with Marco's result, it is shown that the structure of Pud?) is more stable in thermochemistry, the optimized bond lengths between phosphorous atoms are closer to the experimental values. Furthermore, vibrational frequencies of the cluster of PC-D) are also calculated. The results indicate that the D_2dj structure of the cluster of P₁₂ is a stable point on potential surface.

Original language	English
Pages (from-to)	x24-932
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	17
Issue number	6
Publication status	Published - 1996
Externally published	Yes

Keywords

P cluster
Relative energy
Self-consistent-field

Cite this

Huang, X. R., Feng, J. N., Li, Z. S., Sun, C. C., & Zhang, G. (1996). Theoretical investigation on P₆₀(D_3d) cluster. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 17(6), x24-932.

@article{7414d11598af4f468f81a3255b146445,

title = "Theoretical investigation on P60(D3d) cluster",

abstract = "The structure of P12(D3d) is optimized under 6-31G * basis set by using Gaussian-92 program, the relative energy of 3P4(T4)→P12(D3d), ΔE = EP12(D3d) -3EP4(Td) = -79. 844 kj/mol, is investigated. The result calculated by Marco was ΔE = P12 (D3d) -3EP4(Td) =-32 kj/mol by using TUBOMOLE program SVP basis set. Comparing with Marco's result, it is shown that the structure of Pud?) is more stable in thermochemistry, the optimized bond lengths between phosphorous atoms are closer to the experimental values. Furthermore, vibrational frequencies of the cluster of PC-D) are also calculated. The results indicate that the D2dj structure of the cluster of P12 is a stable point on potential surface.",

keywords = "P cluster, Relative energy, Self-consistent-field",

author = "Huang, {Xu Ri} and Feng, {Jian Nan} and Li, {Ze Sheng} and Sun, {Chia Chung} and Gang Zhang",

year = "1996",

language = "English",

volume = "17",

pages = "x24--932",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "6",

}

TY - JOUR

T1 - Theoretical investigation on P60(D3d) cluster

AU - Huang, Xu Ri

AU - Feng, Jian Nan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

AU - Zhang, Gang

PY - 1996

Y1 - 1996

N2 - The structure of P12(D3d) is optimized under 6-31G * basis set by using Gaussian-92 program, the relative energy of 3P4(T4)→P12(D3d), ΔE = EP12(D3d) -3EP4(Td) = -79. 844 kj/mol, is investigated. The result calculated by Marco was ΔE = P12 (D3d) -3EP4(Td) =-32 kj/mol by using TUBOMOLE program SVP basis set. Comparing with Marco's result, it is shown that the structure of Pud?) is more stable in thermochemistry, the optimized bond lengths between phosphorous atoms are closer to the experimental values. Furthermore, vibrational frequencies of the cluster of PC-D) are also calculated. The results indicate that the D2dj structure of the cluster of P12 is a stable point on potential surface.

AB - The structure of P12(D3d) is optimized under 6-31G * basis set by using Gaussian-92 program, the relative energy of 3P4(T4)→P12(D3d), ΔE = EP12(D3d) -3EP4(Td) = -79. 844 kj/mol, is investigated. The result calculated by Marco was ΔE = P12 (D3d) -3EP4(Td) =-32 kj/mol by using TUBOMOLE program SVP basis set. Comparing with Marco's result, it is shown that the structure of Pud?) is more stable in thermochemistry, the optimized bond lengths between phosphorous atoms are closer to the experimental values. Furthermore, vibrational frequencies of the cluster of PC-D) are also calculated. The results indicate that the D2dj structure of the cluster of P12 is a stable point on potential surface.

KW - P cluster

KW - Relative energy

KW - Self-consistent-field

UR - http://www.scopus.com/inward/record.url?scp=2842592382&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:2842592382

SN - 0251-0790

VL - 17

SP - x24-932

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 6

ER -

Theoretical investigation on P₆₀(D_3d) cluster

Abstract

Keywords

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