Ab initio study of vibrational anharmonic coupling effects in oligo(para-phenylenes)

被引：0

作者：

Heimel, G ^{[1
]}

Somitsch, D ^{[1
]}

Knoll, P ^{[1
]}

Zojer, E ^{[1
]}

机构：

[1] Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria

来源：

ORGANIC OPTOELECTRONIC MATERIALS, PROCESSING AND DEVICES | 2002年 / 708卷

关键词：

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

In this study we present a theoretical approach to simulate vibrational anharmonic coupling effects seen in the Raman spectra of oligo(para-phenylenes). Quantum chemical ab inito methods are applied to determine anharmonic force constants and energy corrections on the harmonic vibrational frequencies of the isolated molecules. Sermempirical methods are applied to compute Raman intensities of fundamentals and combination bands. This methodology is then used to characterize a previously unassigned Fermi resonance around 1600 cm(-1). The evolution of this quantum mechanical resonance with oligomer length and planarity is compared to experimental data.

引用

页码：45 / 50

页数：6

共 50 条

[21] Ab initio study of solvent effects on the structure and vibrational frequencies of methyl nitrate
Gong, XD
Xiao, HM
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 453 (1-3): : 141 - 147
[22] CONFORMATIONAL EFFECTS ON VIBRATIONAL FREQUENCIES OF CYSTEINE AND SERINE - AN AB-INITIO STUDY
TARAKESHWAR, P
MANOGARAN, S
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 111 : 205 - 224
[23] Anharmonic effects on the dynamics of solid aluminium from ab initio simulations
Adams, Donat J.
Wang, Lin
Steinle-Neumann, Gerd
Passerone, Daniele
Churakov, Sergey, V
JOURNAL OF PHYSICS-CONDENSED MATTER, 2021, 33 (17)
[24] Theoretical interpretation of the vibrational spectrum of bicyclo[1.1.0]butane in terms of an ab initio anharmonic model
K. V. Berezin
V. V. Nechaev
M. K. Berezin
N. F. Stepanov
S. V. Krasnoshchekov
Optics and Spectroscopy, 2014, 117 : 366 - 373
[25] Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules
Roy, Tapta Kanchan
Gerber, R. Benny
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (11) : 7005 - 7016
[26] Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF
Lundell, J
Chaban, GM
Gerber, RB
CHEMICAL PHYSICS LETTERS, 2000, 331 (2-4) : 308 - 316
[27] Theoretical interpretation of the vibrational spectrum of bicyclo[1.1.0]butane in terms of an ab initio anharmonic model
Berezin, K. V.
Nechaev, V. V.
Berezin, M. K.
Stepanov, N. F.
Krasnoshchekov, S. V.
OPTICS AND SPECTROSCOPY, 2014, 117 (03) : 366 - 373
[28] Ab Initio Molecular Geometry and Anharmonic Vibrational Spectra of Thiourea and Thiourea-d4
Kowal, Andrzej T.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (04) : 718 - 729
[29] Vibrational spectra of methyllithium and its aggregates: a new interpretation from ab initio anharmonic calculations
Gohaud, N
Begue, D
Pouchan, C
CHEMICAL PHYSICS, 2005, 310 (1-3) : 85 - 96
[30] Ab initio study on the vibrational spectrum of fluorine fluorosulfate
Xue, Y
Xie, DQ
Yan, GS
ACTA PHYSICO-CHIMICA SINICA, 1999, 15 (02) : 138 - 142

← 1 2 3 4 5 →