Rotational Constants of Diamagnetic Diatomic, Linear, Symmetric Top Molecules

292 Pages·1998·1.464 MB·English

by  W. Hüttner (eds.)

Landolt-Börnstein
Numerical Data and Functional Relationships in Science and Technology
New Series / Editor in Chief: W. Martienssen
Group II: Molecules and Radicals
Volume 24
Supplement to Volumes II/4, II/6, II/14, and II/19
Molecular Constants
Mostly from Microwave, Molecular Beam,
and Sub-Doppler Laser Spectroscopy
Subvolume A
"
Rotational, -type, Centrifugal Distortion and Related Constants
of Diamagnetic Diatomic, Linear, and Symmetric Top Molecules
Editor:
W. Hüttner
Authors:
J. Demaison, H. Hübner, G. Wlodarczak
1 3
ISSN 0942-6787 (Molecules and Radicals)
ISBN 3-540-63267-0 Springer-Verlag Berlin Heidelberg New York
Library of Congress Cataloging in Publication Data
Zahlenwerte und Funktionen aus Naturwissenschaften und Technik, Neue Serie
Editor in Chief: W. Martienssen
Vol. II/24A: Editor: W. Hüttner
At head of title: Landolt-Börnstein. Added t.p.: Numerical data and functional relationships in science and technology.
Tables chiefly in English.
Intended to supersede the Physikalisch-chemische Tabellen by H. Landolt and R. Börnstein of which the 6th ed. began
publication in 1950 under title: Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik.
Vols. published after v. 1 of group I have imprint: Berlin, New York, Springer-Verlag
Includes bibliographies.
1. Physics--Tables. 2. Chemistry--Tables. 3. Engineering--Tables.
I. Börnstein, R. (Richard), 1852-1913. II. Landolt, H. (Hans), 1831-1910.
III. Physikalisch-chemische Tabellen. IV. Title: Numerical data and functional relationships in science and technology.
QC61.23 502'.12 62-53136
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Editor
W. Hüttner
Abteilung Chemische Physik
Universität Ulm
D-89069 Ulm, Germany
Authors
J. Demaison
Laboratoire de Spectroscopie Hertzienne
Université de Sciences et de Technologies
de Lille Flandres Artois
Unité Associée au C.N.R.S.
59655 Villeneuve d'Ascq Cedex France
H. Hübner
Abteilung Chemische Physik
Universität Ulm
D-89069 Ulm, Germany
G. Wlodarczak
Laboratoire de Spectroscopie Hertzienne
Université de Sciences et de Technologies
de Lille Flandres Artois
Unité Associée au C.N.R.S.
59655 Villeneuve d'Ascq Cedex France
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Preface
You hold in your hands the first subvolume, II/24A, of volume II/24 "Molecular Constants mostly
from Microwave, Molecular Beam and Sub-Doppler Laser Spectroscopy" which is planned to appear as a
series A, B, C for the diamagnetic, D for the paramagnetic species, respectively. The last subvolume, E,
will contain the index taking into account all molecules worked at since 1967 in this special Landolt-
Börnstein series II/4, II/6, II/14, and II/19, and will provide cross references to and between all tables of
the series.
Like in volume II/19 which has appeared in 1992 the diamagnetic substances are arranged in the
manner suggested by Hill ("Hill's system", 1900) meaning an almost strict alphabetical order; details are
given in the Introduction on the following pages. The ionic species are not compiled separately like in
II/19 but are included in the alphabetical arrangement of the neutral ones in each table.
It is somewhat surprising that the trend of reducing spectroscopic activities in universities and other
research institutes has not led to a lower production rate of pertinent molecular literature data during the
last say ten years. It seems that the opposite is true. The number of studies of Van der Waals complexes is
still increasing, and naturally also their complexity. Similarly, the "normal" molecules studied under high-
resolution conditions became more complicated and flexible, and interesting effects like inner hydrogen
bonding have been investigated. The number of figures used to illustrate the molecular conformational
structures is, therefore, also larger than in the foregoing volumes. Finally, one observes that more research
work is being done in excited vibrational states; especially in linear and symmetric-top molecules, several
global analyses of rovibrational interactions have been carried out. The general trend to more complexity
has led to developing and utilizing more extensive effective hamiltonians containing an increased number
of interaction parameters. All the corresponding quantities and symbols have been carefully defined in the
introductory remarks of each table prior to compilation of their numerical values. The less informed
reader may, however, wish to consult the cited original literature which normally will provide more
detailed explanations of the parameters.
The basic organization and arrangement of the tables have been retained from previous volumes
because they have obviously been accepted by the users. The reader familiar with previous volumes will,
therefore, have easy access to desired information.
The present subvolume II/24A contains the general introduction and tables of rotational and
centrifugal distortion constants of diamagnetic diatomic, linear and symmetric-top molecules, i.e. data
which roughly specifies the frequencies of the rotational transitions of these types of rotors. Rovibrational
"
interactions, first of all in the form of -type doubling parameters in the linear and symmetric-top
molecules, have also been taken into account. The part of the diatomic species contains, for the first time,
data from laser induced fluoroescence work.
The next volume II/24B will contain the rotational and centrifugal distortion constants of asymmetric-
top molecules, i.e. again those parameters which determine the gross frequencies. The subvolume II/24C
will represent all the tables of diamagnetic molecules containing further pertinent spectroscopic
parameters: quadrupole and spin-rotation coupling constants, potential barriers, and data from Stark and
Zeeman effect measurements. The remaining parts D and E, as already mentioned, will contain the data of
the diatomic and polyatomic radicals, and a comprehensive index, respectively. For a better systematics in
presenting their physical properties it has been chosen to order the paramagnetic species in a way which
deviates sometimes from Hill´s rules.
Thanks are due to the fellow authors for their careful and competent treatment of data; extracting it
from the literature is a time consuming effort. It is a pleasure to acknowledge the fruitful cooperation
with the "Sektion für Spektren und Strukturdokumentation der Universität Ulm" which made available its
well organized documentation of the pertinent, ever growing literature. Most of the figures has been
designed in the "Sektion". Thanks are again due to the editorial staff of Landolt-Börnstein, especially to
Mrs. H. Hämmer and Dr. H. Seemüller, for their competent support, and to Springer-Verlag for its care
during the completion of this volume.
Ulm, September 1998 The Editor
Survey
II/24 Molecular Constants,
mostly from Microwave, Molecular Beam,
and Sub-Doppler Laser Spectroscopy
Subvolume A
1 Introduction
2 Constants of diamagnetic molecules
2.1 Survey
2.2 Diatomic molecules
2.3 Linear molecules
2.4 Symmetric top molecules
Subvolume B
1 Introduction
2 Constants of diamagnetic molecules
2.5 Asymmetric top molecules
Subvolume C
1 Introduction
2 Constants of diamagnetic molecules
2.6 Dipole moments
2.7 Quadrupole coupling constants
2.8 Hindered rotation
2.9 Magnetic constants
Subvolume D
1 Introduction
3 Constants of radicals
3.1 Diatomic radicals
3.2 Polyatomic radicals
Subvolume E
4 Index of substances for Volumes II/4, II/6, II/14, II/19, II/24
Ref. p. 6] 1 Introduction 1
1 Introduction
1.1 General remarks
The present volume II/24 (published as five subvolumes II/24A, II/24B, II/24C, II/24D, and II/24E ) is a
supplement to and an extension of volume II/19 published in 1992-1994 and has been prepared on the
understanding that it will be used in combination with II/4, II/6, II/14 and II/19. The preliminary remarks
of II/4 apply also to this supplement and are not repeated. The remarks relating to each table and the
definitions of the listed constants, however, are rewritten in the present volume.
Volume II/24 presents the spectroscopic data on diamagnetic and paramagnetic molecules as well as on
molecular ions and radicals up to date considering the publications up to and partly including 1997. The
spectroscopic information collected in this volume has been obtained principally from gas phase
microwave measurements. In addition, gas phase data have been included derived from methods related to
microwave spectroscopy by employing a coherent radiation source. These are molecular beam techniques,
radio frequency spectroscopy, electron resonance spectroscopy, laser spectroscopy, double resonance and
saturation techniques. Some other methods are considered if the accuracy of the derived molecular
parameters is comparable to that of microwave spectroscopy owing to a good statistics in the analysis of
data, and no microwave data are available. Examples would be Fourier infrared spectroscopy or laser
induced fluorescence.
Internuclear distances are listed in the tables only for diatomic molecules and for some small open shell
molecules. For all other polyatomic molecules the literature giving structural information has been cited.
A new comprehensive compilation of structural data is published in volume II/25 of the New Series of
Landolt-Börnstein.
1.2 Review articles and tables
Some books treating recent developments in microwave spectroscopy are listed in section 1.7, [1-7].
The Journal of Physical and Chemical Reference Data has published a series of tables of line frequencies,
absorption intensities and molecular constants for diatomic [8], triatomic [9], selected polyatomic
molecules and for molecules of particular interest in astrophysics. Some species of radicalic and ionic
character are also included. The series started in 1972 and is continuing.
Since 1973 the Chemical Society (London) has regularly published a review on microwave spectroscopy
[10].
Molecular constants from infrared spectroscopic data are currently published in Landolt-Börnstein New
Series volume II/20.
Landolt-Börnstein
New Series II/24A
2 1 Introduction [Ref. p. 6
1.3 Arrangement of tables, substances and parameters
1.3.1 Arrangement of chapters and sections
The arrangement of Vols. II/4, II/6, II/14 and II/19 is retained as far as possible. The data on molecules
are listed in chapters 2 and 3.
In sections 2.2 through 2.5 the diamagnetic molecules are ordered according to the type of their
respective spectrum as follows: Diatomic molecules (2.2), linear molecules (2.3), symmetric top
molecules (2.4), and asymmetric top molecules (2.5). Molecules which are asymmetric only due to
isotopic substitution are listed together with their parent species in 2.4. The tables include rotational
constants, centrifugal distortion constants, "-type doubling and other rotation-vibration interaction
constants. Some additional molecular parameters obtained by microwave type methods have been listed as
well. References to publications concerning the molecular structure are cited separately.
Tables 2.6 through 2.9 contain the dipole moments (2.6), nuclear quadrupole coupling constants (2.7),
constants of hindered rotation (2.8) and magnetic interaction constants (2.9) of the molecules.
The literature used for chapter 2 is contained in separate sections of chapter 2, collected by the various
authors and concerning their own contributions. For the reader's convenience the page where to find the
appropriate reference section is indicated at the top of each page of the tables. The references are ordered
according to the publication year followed by the first three letters of the first author's name and in few
cases, by an additional running number. For each year the references are ordered alphabetically.
Chapter 3 contains the diatomic radicals (3.1) and the polyatomic radicals (3.2), where a radical is strictly
defined here as a paramagnetic molecule. In chapter 3 the references are collected separately for each
molecule.
The index of substances is provided in chapter 4, and terminates volume II/24. Chapters 2.1...2.4 are
contained in the present subvolume II/24A. Chapter 2.5 will be published in subvolume II/24B. Chapters
2.6...2.9 will be published in subvolume II/24C. Chapters 3.1...3.3 will be published in subvolume II/24D.
Chapter 4 will be published in subvolume II/24E.
1.3.2 Arrangement within the sections of chapters 2 and 3
The arrangement of the columns within the sections of chapters 2 and 3 is similar to that in the previous
volumes. The explanation of the symbols used in the tables is found under the subsection "Preliminary
remarks" for each individual table. The ordering of the diamagnetic substances in each table follows the
early suggestion of Hill [13]. This means that the molecules are arranged in alphabetical order of the
element symbols - with the exception of carbon and hydrogen atoms in organic compounds which are
written first in that order. In this way, all organic substances are bound together between sum formulas
starting with Br (if present) and those starting with Ca (if present). Deuterium is treated like hydrogen.
A typical series of substances according to Hill's system would be AlF , BCl , ..., B H , CBrN, CHCl ,
3 3 2 6 3
CH Cl , ..., CFN, C H, ..., ClF .
2 2 2 5
Note that the tables of diamagnetic molecules in the volumes II/4, Il/6 and Il/14 were organized in a
different way.
The radicals (chapter 3) are not ordered strictly by Hill's system.
In this volume II/24, the ions are not collected separately but are included in the tables like the neutral
molecules.
Landolt-Börnstein
New Series II/24A
Ref. p. 6] 1 Introduction 3
1.3.3 Explanation of the columns of the tables in chapters 2 and 3
In chapter 2, column 1 gives the running number of each molecule in the table.
Column 2 gives the structural formula of the molecule. The isotopic species are labeled with the
atomic weight numbers with the exception of the most abundant species, where the labels have been
omitted.
C = 12C, O = 16O, S = 32S, N = 14N, etc. The vibrational state of the molecule for which the listed constants
were obtained is added (not in tables 2.9.2 and 2.9.3).
The next columns contain the values of the constants with which the table is concerned, and their
references. Where several references are given, the first reference listed is the publication from which the
numerical values were taken.
The last column of each table contains general remarks and values if necessary. This column also gives
references to tables or diagrams which contain further information on the respective molecule. In tables
2.2 through 2.5 references are given in this column to all following tables and chapters. In tables 2.6
through 2.9 references are given only to tables 2.2 through 2.5. Thus all information given for each
molecule may reliably be found by use of either tables 2.2 through 2.5.
In chapter 3, the complete set of molecular constants is collected behind a listing of reliable
experimental transition frequencies, separately for each species. Radicals require greatly differing angular
momentum coupling schemes and therefore different kinds of effective hamiltonians for fitting spectra.
Consequently, in contrast to chapter 2, the tabulations in chapter 3 show generally more individual
character per molecule.
1.3.4 Notation of experimental errors
The error in a tabulated value is written as defined by the following equations :
53479.72(25) cm–1 = (53479.72 ± 0.25) cm–1
9.4(48) cm–1 = (9.4 ± 4.8) cm–1
153.7754(13) pm = (153.7754 ± 0.0013) pm
Evidently the error given in parentheses on the left side applies to the last significant digits. According to
international usage this notation normally indicates one standard deviation in molecular spectroscopy.
Deviations thereof, if known from the literature, are specified in the tables.
1.4 Selection of data
For a molecule which was studied by several authors, the data of those authors are listed whose work (a)
was the most complete (comparison of the data of a particular molecule), (b) was the most recent and (c)
appeared to be the most reliable one. The work of other authors is cited in the references, but only the
most recent paper of a particular research group is usually given. Data from dissertations and conference
research reports were only included when no other publication could be located.
1.5 Abbreviations used for experimental methods
BMS beam maser spectroscopy
EPR electron paramagnetic resonance
Landolt-Börnstein
New Series II/24A
4 1 Introduction [Ref. p. 6
FIR far infrared spectroscopy
IR infrared spectroscopy with or without laser
IRIRDR infrared-infrared double resonance
IRMWDR infrared-microwave double resonance
La laser
LaSt laser Stark spectroscopy
LC level crossing spectroscopy
LIF laser induced fluorescence
LMR laser magnetic resonance
LRMW low resolution microwave spectroscopy
MB molecular beam electric / magnetic resonance (sometimes for the state preparation
and detection lasers are used)
MBE molecular beam electric resonance
MBM molecular beam magnetic resonance
MBRF molecular beam radiofrequency spectroscopy
MBMW molecular beam microwave and mm-wave spectroscopy
MODR microwave optical double resonance
MOMRIE microwave optical magnetic resonance induced by electrons
MW microwave spectroscopy in the cm- and mm-wavelength region
OS optical spectroscopy
QB quantum beat spectroscopy
RFODR radio frequency optical double resonance
RFIRDR radio frequency infrared double resonance
RFMWDR radio frequency microwave double resonance
SLS saturated laser spectroscopy
Additional experimental techniques are indicated in the tables if necessary.
1.6 Selected fundamental constants and conversion factors
The calculation of molecular constants from the measured frequencies of spectral lines needs best values
of the fundamental constants. The "best values" improve with advancing techniques of measurement and
changes in valuation. The recommended values listed in the following table are based on the publication
by Cohen and Taylor [11]. They have been reproduced by I. Mills et al. in the IUPAC publication [12].
They are updated in the Landolt-Börnstein volumes on "Units and Fundamental Constants in Physics and
Chemistry" [14]
Recommended physical constants
Quantity Symbol Value Units
SI cgs
Velocity of light c 2.99792458 (exact) 108 m s–1 1010 cm s–1
Fine structure constant a 7.29735308 (33) 10–3 10–3
a –1 137.0359895 (61)
Electron charge e 1.60217733 (49) 10–19 C 10–20 emu
4.803206 (15) 10–10 esu
cont.
Landolt-Börnstein
New Series II/24A
Ref. p. 6] 1 Introduction 5
Recommended physical constants (cont.)
Quantity Symbol Value Units
SI cgs
Planck's constant h 6.6260755 (40) 10–34 J s 10–27 erg s
! =h/2p 1.05457266 (63) 10–34 J s 10–27 erg s
Avogadro's number N 6.0221367 (36) 1023 mol–1 1023 mol–1
A
Atomic mass unit 1) m = 1 u 1.6605402 (10) 10–27 kg 10–24 g
u
Electron rest mass m 9.1093897 (54) 10–31 kg 10–28 g
e
Proton rest mass m 1.6726231 (10) 10–27 kg 10–24 g
p
Neutron rest mass m 1.6749286 (10) 10–27 kg 10–24 g
n
Rydberg constant R¥ 1.097373l534 (13) 107 m–1 105 cm–1
Bohr radius a 5.29177249 (24) 10–11 m 10–9cm
0
Bohr magneton m 9.2740154 (31) 10–24 J T–1 10–21 erg Gauss–1
B
Nuclear magneton m 5.0507866 (17) 10–27 J T–1 10–24 erg Gauss–1
N
Electron magnetic m 9.2847701 (31) 10–24 J T–1 10–21 erg Gauss–1
e
moment 2)
Electron magnetic moment m /m 1.00ll59652l93 (10)
e B
in Bohr magnetons
Proton magnetic moment m 1.41060761 (47) 10–26 J T–1 10–23 erg Gauss–1
p
1) The atomic mass unit is sometimes called 1amu (= 1/12 m(12C) = 1.6605402 (10)·10–27 kg)
2) The absolute value is given; from its physical meaning this quantity is negative.
These values yield the conversion factor I·B relating rotational constant to moment of inertia:
I·B = 5.0537907 (43)·105 amu Å2 MHz.
Note that authors may have used slightly variant values in their original work which is normally not
corrected in the tables.
The following table for conversion between different energy scales may be used (uncertainties are all
about 3 ppm, if needed, more accurate values may be calculated from the preceding table):
Energy conversion factors
J erg eV cm–1 cal Hz
J 1 107 6.24151·1018 5.03411·1022 2.39006·10–1 1.50919·1033
erg 10–7 1 6.24151·1011 5.03411·1015 2.39006·10–8 1.50919·1026
eV 1.60218·10–19 1.60218·10–12 1 8065.54 3.82931·10–20 2.41799·1014
cm–l 1.98645·10–23 1.98645·10–16 1.23984·10–4 1 4.74763·10–24 2.99792·1010
cal 4.18400 4.18400·107 2.61144·1019 2.10631·1023 1 6.31445·1033
Hz 6.62607·10–34 6.62607·10–27 4.13567·10–15 3.33565·10–11 1.58367·10–34 1
Landolt-Börnstein
New Series II/24A