Ab initio study of P6(D6h) and P12(D6h)

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

Ab initio study of P₆(D_6h) and P₁₂(D_6h)

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

Jilin University

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

1 Citation (Scopus)

Abstract

Using Gaussian-92 ab initio program molecule P₆(D_6h) and cluster P₁₂(D_6h) were optimized at 6-31G * basis sets. The calculations of vibrational frequencies were also performed. The relative energy of 2P₆(D_6h)→P₁₂(D_6h) was obtained, ΔE=E_P12(D_6h - 2E_P6(D_6h = - 1. 197 eV. Cluster P₁₂(D_6h) is more thermochemically stable than molecule P₆(D_6h).

Original language	English
Pages (from-to)	x29-1115
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	17
Issue number	7
Publication status	Published - 1996
Externally published	Yes

Keywords

Basis sets
Conjugated π-bond
Frontier molecular orbitals
Red-shifting

Cite this

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title = "Ab initio study of P6(D6h) and P12(D6h)",

abstract = "Using Gaussian-92 ab initio program molecule P6(D6h) and cluster P12(D6h) were optimized at 6-31G * basis sets. The calculations of vibrational frequencies were also performed. The relative energy of 2P6(D6h)→P12(D6h) was obtained, ΔE=EP12(D6h - 2EP6(D6h = - 1. 197 eV. Cluster P12(D6h) is more thermochemically stable than molecule P6(D6h).",

keywords = "Basis sets, Conjugated π-bond, Frontier molecular orbitals, Red-shifting",

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--1115",

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

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "7",

}

TY - JOUR

T1 - Ab initio study of P6(D6h) and P12(D6h)

AU - Feng, Jian Nan

AU - Huang, Xu Ri

AU - Li, Ze Sheng

AU - Sun, Chia Chung

AU - Zhang, Gang

PY - 1996

Y1 - 1996

N2 - Using Gaussian-92 ab initio program molecule P6(D6h) and cluster P12(D6h) were optimized at 6-31G * basis sets. The calculations of vibrational frequencies were also performed. The relative energy of 2P6(D6h)→P12(D6h) was obtained, ΔE=EP12(D6h - 2EP6(D6h = - 1. 197 eV. Cluster P12(D6h) is more thermochemically stable than molecule P6(D6h).

AB - Using Gaussian-92 ab initio program molecule P6(D6h) and cluster P12(D6h) were optimized at 6-31G * basis sets. The calculations of vibrational frequencies were also performed. The relative energy of 2P6(D6h)→P12(D6h) was obtained, ΔE=EP12(D6h - 2EP6(D6h = - 1. 197 eV. Cluster P12(D6h) is more thermochemically stable than molecule P6(D6h).

KW - Basis sets

KW - Conjugated π-bond

KW - Frontier molecular orbitals

KW - Red-shifting

UR - https://www.scopus.com/pages/publications/2842587920

M3 - Article

AN - SCOPUS:2842587920

SN - 0251-0790

VL - 17

SP - x29-1115

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 - 7

ER -

Ab initio study of P₆(D_6h) and P₁₂(D_6h)

Abstract

Keywords

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