Electronic structure of P10 cluster

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

Research output: Contribution to journalArticle

Abstract

Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

Original languageEnglish (US)
JournalKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume17
Issue number7
StatePublished - Dec 1 1996

Fingerprint

Electronic structure
Energy gap
Thermodynamic stability
Negative ions
Electrons

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Huang, X. R., Feng, J. N., Li, Z. S., Sun, C. C., & Zhang, G. (1996). Electronic structure of P10 cluster. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 17(7).
Huang, Xu Ri ; Feng, Jian Nan ; Li, Ze Sheng ; Sun, Chia Chung ; Zhang, Gang. / Electronic structure of P10 cluster. In: Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities. 1996 ; Vol. 17, No. 7.
@article{3e95d8dec75446ee9d7eee17c4df06b1,
title = "Electronic structure of P10 cluster",
abstract = "Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.",
author = "Huang, {Xu Ri} and Feng, {Jian Nan} and Li, {Ze Sheng} and Sun, {Chia Chung} and Gang Zhang",
year = "1996",
month = "12",
day = "1",
language = "English (US)",
volume = "17",
journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",
issn = "0251-0790",
publisher = "Higher Education Press",
number = "7",

}

Electronic structure of P10 cluster. / Huang, Xu Ri; Feng, Jian Nan; Li, Ze Sheng; Sun, Chia Chung; Zhang, Gang.

In: Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, Vol. 17, No. 7, 01.12.1996.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Electronic structure of P10 cluster

AU - Huang, Xu Ri

AU - Feng, Jian Nan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

AU - Zhang, Gang

PY - 1996/12/1

Y1 - 1996/12/1

N2 - Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

AB - Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

UR - http://www.scopus.com/inward/record.url?scp=2842544661&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2842544661&partnerID=8YFLogxK

M3 - Article

VL - 17

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

SN - 0251-0790

IS - 7

ER -