A theoretical calculation of the vibrational spectra of p-xylene and its cation

Song Zhang; Rong Shu Zhu; Yan Mei Wang; Bing Zhang

A theoretical calculation of the vibrational spectra of p-xylene and its cation

Song Zhang
, Rong Shu Zhu
, Yan Mei Wang
, Bing Zhang^*

^*Corresponding author for this work

CAS - Innovation Academy for Precision Measurement Science and Technology

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

Abstract

Geometrical optimization and theoretical calculation of the vibrational spectra of p-xylene (p-C₈H₁₀) and its cation were performed using the 6-31G* * basis sets of the Gaussian98 program. The primary peaks of spectra of the first excited state are verified and the results are in good agreement with the experimental values. The peaks of spectra of ionic state are assigned using ab initio calculation, and the vibrational mode on 341 cm^-1 is 3.

Original language	English
Pages (from-to)	553-556
Number of pages	4
Journal	Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
Volume	19
Issue number	6
State	Published - 1 Jun 2003
Externally published	Yes

Keywords

Ab initio
Vibrational frequency
p-xylene

Cite this

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title = "A theoretical calculation of the vibrational spectra of p-xylene and its cation",

abstract = "Geometrical optimization and theoretical calculation of the vibrational spectra of p-xylene (p-C8H10) and its cation were performed using the 6-31G* * basis sets of the Gaussian98 program. The primary peaks of spectra of the first excited state are verified and the results are in good agreement with the experimental values. The peaks of spectra of ionic state are assigned using ab initio calculation, and the vibrational mode on 341 cm-1 is 3.",

keywords = "Ab initio, Vibrational frequency, p-xylene",

author = "Song Zhang and Zhu, \{Rong Shu\} and Wang, \{Yan Mei\} and Bing Zhang",

year = "2003",

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T1 - A theoretical calculation of the vibrational spectra of p-xylene and its cation

AU - Zhang, Song

AU - Zhu, Rong Shu

AU - Wang, Yan Mei

AU - Zhang, Bing

PY - 2003/6/1

Y1 - 2003/6/1

N2 - Geometrical optimization and theoretical calculation of the vibrational spectra of p-xylene (p-C8H10) and its cation were performed using the 6-31G* * basis sets of the Gaussian98 program. The primary peaks of spectra of the first excited state are verified and the results are in good agreement with the experimental values. The peaks of spectra of ionic state are assigned using ab initio calculation, and the vibrational mode on 341 cm-1 is 3.

AB - Geometrical optimization and theoretical calculation of the vibrational spectra of p-xylene (p-C8H10) and its cation were performed using the 6-31G* * basis sets of the Gaussian98 program. The primary peaks of spectra of the first excited state are verified and the results are in good agreement with the experimental values. The peaks of spectra of ionic state are assigned using ab initio calculation, and the vibrational mode on 341 cm-1 is 3.

KW - Ab initio

KW - Vibrational frequency

KW - p-xylene

UR - https://www.scopus.com/pages/publications/0037811545

M3 - 文章

AN - SCOPUS:0037811545

SN - 1000-6818

VL - 19

SP - 553

EP - 556

JO - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

JF - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

IS - 6

ER -

A theoretical calculation of the vibrational spectra of p-xylene and its cation

Abstract

Keywords

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