Density functional calculation of structure and vibrational spectra of polyenes

被引：33

作者：

Schettino, V

Gervasio, FL

Cardini, G

Salvi, PR

机构：

[1] Univ Florence, Dipartimento Chim, Lab Spettroscopia Mol, I-50121 Florence, Italy

[2] European Lab Nonlinear Spect LENS, I-50125 Florence, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 06期

关键词：

D O I：

10.1063/1.477847

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The vibrational frequencies of a number of all trans polyenes H-(CH= CH)(n) - H ranging from n = 1 to n = 2 have been calculated within the density functional approach using a generalized gradient corrected exchange-correlation functional and a gaussian basis set. A remarkably good agreement with available experimental data is obtained. A correlation of the normal frequencies along the polyene series is presented describing the motions according to a nodal analysis. The results obtained are also correlated with the vibrations of an infinite polyenic chain. (C) 1999 American Institute of Physics. [S0021-9606(99)51706-6].

引用

页码：3241 / 3250

页数：10

共 50 条

[1] Density functional calculation of the vibrational spectra of linear polyenes
Schettino, V
Gervasio, FL
Cardini, G
Salvi, PR
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U322 - U322
[2] Density functional theory study of the vibrational spectra of polyenes
Tsoo, CC
Weng, TC
Jin, BY
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 216 : U682 - U682
[3] Density Functional Theory study of vibrational spectra of finite polyenes.
Jin, BY
Tsoo, CC
Weng, TC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 353 - COMP
[4] Density functional theory calculation of molecular structure and vibrational spectra of dibenzothiophene in the ground and the lowest triplet state
Lee, SY
JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (34): : 8093 - 8097
[5] Density functional theory calculation of molecular structure and vibrational spectra of dibenzofuran in the ground and the lowest triplet state
Lee, SY
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2001, 22 (06) : 605 - 610
[6] Density functional theoretical calculation of vanadium naphthalocyanine structure and vibrational spectrum
Liu, Z.
Zhang, X.
MATERIALS TODAY CHEMISTRY, 2022, 26
[7] Density Functional Theory Investigation on the Molecular Structure and Vibrational Spectra of Triclosan
Ji, Xiaoliang
Yang, Yue
SPECTROSCOPY, 2022, 37 : 23 - 32
[8] Theoretical structure and vibrational spectra of ciprofloxacin: Density functional theory study
Yang, Yue
Gao, Hongwei
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 102 : 134 - 141
[9] Density functional theory study on the structure and vibrational spectra for cyanuric chloride
Krishnakumar, V
Ramasamy, R
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2005, 61 (13-14) : 3112 - 3116
[10] Molecular structure and vibrational spectra of Irinotecan: A density functional theoretical study
Babu, P. Chinna
Sundaraganesan, N.
Sudha, S.
Aroulmoji, V.
Murano, E.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 98 : 1 - 6

← 1 2 3 4 5 →