Theoretical studies on P14 cluster

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

Theoretical studies on P₁₄ cluster

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

Jilin University

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

Abstract

P₂ + P₄ (T_d) + P₃ (C_2v) → P₁₄(C₂)(A), P₃(C_2v,)+3P₂→P₁₄ (C_2v) ( I ) (B), P₁₀(C_2v + 2P₂→P₁₄(C_2v) ( I ) (C) are designed by acting P₂, P₄ (T_d), P₈(C_2v and P₁₀ (C_2v) as the structural units. Using Gaussian-94 ab initia program, the four kinds of structural units and three configurations of P₁₄ cluster [C₃, C_2v ( I ) , C_2v( I )] are performed by full geometric optimization by choosing 6-31G*basis set. The calculated results of relative energy show that the configurations of P₁₄(C₁) and P₁₄(C_2v) ( I ) are stable. Furthermore, we design (7/2)P₄(T_d) → P₁₄(D), 7P₂→ P₁₄(E), the relative energy shows that the structure of PH (C,) is stable. The results of the three structures of the P₁₄ cluster show that the range of single bond lengths which link phosphorous atom is 0. 220∼0. 228 nm, the range of double bond lengths is 0. 200∼0. 202 nm, which are in accordance with the experimental Values.

Original language	English
Pages (from-to)	x29-1276
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	17
Issue number	8
Publication status	Published - 1996
Externally published	Yes

Keywords

Geometric configuration
P cluster
Structural unit

Cite this

Feng, J. N., Huang, X. R., Li, Z. S., Sun, C. C., & Zhang, G. (1996). Theoretical studies on P₁₄ cluster. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 17(8), x29-1276.

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title = "Theoretical studies on P14 cluster",

abstract = "P2 + P4 (Td) + P3 (C2v) → P14(C2)(A), P3(C2v,)+3P2→P14 (C2v) ( I ) (B), P10(C2v + 2P2→P14(C2v) ( I ) (C) are designed by acting P2, P4 (Td), P8(C2v and P10 (C2v) as the structural units. Using Gaussian-94 ab initia program, the four kinds of structural units and three configurations of P14 cluster [C3, C2v ( I ) , C2v( I )] are performed by full geometric optimization by choosing 6-31G*basis set. The calculated results of relative energy show that the configurations of P14(C1) and P14(C2v) ( I ) are stable. Furthermore, we design (7/2)P4(Td) → P14(D), 7P2→ P14(E), the relative energy shows that the structure of PH (C,) is stable. The results of the three structures of the P14 cluster show that the range of single bond lengths which link phosphorous atom is 0. 220∼0. 228 nm, the range of double bond lengths is 0. 200∼0. 202 nm, which are in accordance with the experimental Values.",

keywords = "Geometric configuration, P cluster, Structural unit",

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

year = "1996",

language = "English",

volume = "17",

pages = "x29--1276",

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

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TY - JOUR

T1 - Theoretical studies on P14 cluster

AU - Feng, Jian Nan

AU - Huang, Xu Ri

AU - Li, Ze Sheng

AU - Sun, Chia Chung

AU - Zhang, Gang

PY - 1996

Y1 - 1996

N2 - P2 + P4 (Td) + P3 (C2v) → P14(C2)(A), P3(C2v,)+3P2→P14 (C2v) ( I ) (B), P10(C2v + 2P2→P14(C2v) ( I ) (C) are designed by acting P2, P4 (Td), P8(C2v and P10 (C2v) as the structural units. Using Gaussian-94 ab initia program, the four kinds of structural units and three configurations of P14 cluster [C3, C2v ( I ) , C2v( I )] are performed by full geometric optimization by choosing 6-31G*basis set. The calculated results of relative energy show that the configurations of P14(C1) and P14(C2v) ( I ) are stable. Furthermore, we design (7/2)P4(Td) → P14(D), 7P2→ P14(E), the relative energy shows that the structure of PH (C,) is stable. The results of the three structures of the P14 cluster show that the range of single bond lengths which link phosphorous atom is 0. 220∼0. 228 nm, the range of double bond lengths is 0. 200∼0. 202 nm, which are in accordance with the experimental Values.

AB - P2 + P4 (Td) + P3 (C2v) → P14(C2)(A), P3(C2v,)+3P2→P14 (C2v) ( I ) (B), P10(C2v + 2P2→P14(C2v) ( I ) (C) are designed by acting P2, P4 (Td), P8(C2v and P10 (C2v) as the structural units. Using Gaussian-94 ab initia program, the four kinds of structural units and three configurations of P14 cluster [C3, C2v ( I ) , C2v( I )] are performed by full geometric optimization by choosing 6-31G*basis set. The calculated results of relative energy show that the configurations of P14(C1) and P14(C2v) ( I ) are stable. Furthermore, we design (7/2)P4(Td) → P14(D), 7P2→ P14(E), the relative energy shows that the structure of PH (C,) is stable. The results of the three structures of the P14 cluster show that the range of single bond lengths which link phosphorous atom is 0. 220∼0. 228 nm, the range of double bond lengths is 0. 200∼0. 202 nm, which are in accordance with the experimental Values.

KW - Geometric configuration

KW - P cluster

KW - Structural unit

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SN - 0251-0790

VL - 17

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ER -

Theoretical studies on P₁₄ cluster

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Keywords

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