ZEKE and hole-burning spectroscopy of the rotational isomers of resorcinol center dot CO

W D  Geppert; C E H  Dessent; K  Muller-Dethlefs

ZEKE and hole-burning spectroscopy of the rotational isomers of resorcinol center dot CO

W D Geppert, C E H Dessent, K Muller-Dethlefs

Chemistry

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

Abstract

Two rotational isomers of resorcinol . CO were investigated using zero electron kinetic energy (ZEKE) photoelectron spectroscopy. Vibrational progressions and combination bands of the in-plane-bend, stretch and in-plane-wag intermolecular modes were observed in the spectra of each isomer. While the frequencies of these intermolecular modes were similar for both isomers, the Franck-Condon patterns for vibrational excitation were notably different, indicating that the isomers experience distinctive geometry changes upon ionization. Ab initio calculations at the MP2/6-31G* level of theory predict the existence of many stable isomers of resorcinol . CO, with the three lowest energy minima corresponding to structures where the CO molecule binds through its carbon atom to one OH group of resorcinol. The calculations were used to assign the vibrational features in the ZEKE spectra and distinguish the rotational isomers observed.

Original language	English
Pages (from-to)	9687-9692
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	103
Issue number	48
Publication status	Published - 2 Dec 1999

Keywords

CARBON-MONOXIDE COMPLEX
VIBRATIONAL PREDISSOCIATION
JET
SPECTRA
AR
SOLVATION
CLUSTERS
MOLECULE
SYSTEMS
STATES

Cite this

@article{c5897836de624d53860f52c19818f68a,

title = "ZEKE and hole-burning spectroscopy of the rotational isomers of resorcinol center dot CO",

abstract = "Two rotational isomers of resorcinol . CO were investigated using zero electron kinetic energy (ZEKE) photoelectron spectroscopy. Vibrational progressions and combination bands of the in-plane-bend, stretch and in-plane-wag intermolecular modes were observed in the spectra of each isomer. While the frequencies of these intermolecular modes were similar for both isomers, the Franck-Condon patterns for vibrational excitation were notably different, indicating that the isomers experience distinctive geometry changes upon ionization. Ab initio calculations at the MP2/6-31G* level of theory predict the existence of many stable isomers of resorcinol . CO, with the three lowest energy minima corresponding to structures where the CO molecule binds through its carbon atom to one OH group of resorcinol. The calculations were used to assign the vibrational features in the ZEKE spectra and distinguish the rotational isomers observed.",

keywords = "CARBON-MONOXIDE COMPLEX, VIBRATIONAL PREDISSOCIATION, JET, SPECTRA, AR, SOLVATION, CLUSTERS, MOLECULE, SYSTEMS, STATES",

author = "Geppert, {W D} and Dessent, {C E H} and K Muller-Dethlefs",

year = "1999",

month = dec,

day = "2",

language = "English",

volume = "103",

pages = "9687--9692",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "48",

}

TY - JOUR

T1 - ZEKE and hole-burning spectroscopy of the rotational isomers of resorcinol center dot CO

AU - Geppert, W D

AU - Dessent, C E H

AU - Muller-Dethlefs, K

PY - 1999/12/2

Y1 - 1999/12/2

N2 - Two rotational isomers of resorcinol . CO were investigated using zero electron kinetic energy (ZEKE) photoelectron spectroscopy. Vibrational progressions and combination bands of the in-plane-bend, stretch and in-plane-wag intermolecular modes were observed in the spectra of each isomer. While the frequencies of these intermolecular modes were similar for both isomers, the Franck-Condon patterns for vibrational excitation were notably different, indicating that the isomers experience distinctive geometry changes upon ionization. Ab initio calculations at the MP2/6-31G* level of theory predict the existence of many stable isomers of resorcinol . CO, with the three lowest energy minima corresponding to structures where the CO molecule binds through its carbon atom to one OH group of resorcinol. The calculations were used to assign the vibrational features in the ZEKE spectra and distinguish the rotational isomers observed.

AB - Two rotational isomers of resorcinol . CO were investigated using zero electron kinetic energy (ZEKE) photoelectron spectroscopy. Vibrational progressions and combination bands of the in-plane-bend, stretch and in-plane-wag intermolecular modes were observed in the spectra of each isomer. While the frequencies of these intermolecular modes were similar for both isomers, the Franck-Condon patterns for vibrational excitation were notably different, indicating that the isomers experience distinctive geometry changes upon ionization. Ab initio calculations at the MP2/6-31G* level of theory predict the existence of many stable isomers of resorcinol . CO, with the three lowest energy minima corresponding to structures where the CO molecule binds through its carbon atom to one OH group of resorcinol. The calculations were used to assign the vibrational features in the ZEKE spectra and distinguish the rotational isomers observed.

KW - CARBON-MONOXIDE COMPLEX

KW - VIBRATIONAL PREDISSOCIATION

KW - JET

KW - SPECTRA

KW - AR

KW - SOLVATION

KW - CLUSTERS

KW - MOLECULE

KW - SYSTEMS

KW - STATES

M3 - Article

SN - 1089-5639

VL - 103

SP - 9687

EP - 9692

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 48

ER -