The nu sub 2 fundamental band of CHD3, centered near 2143/cm, was recorded at a resolution of 0.015-0.25/cm. Analysis of ground state combination differences yielded well-determined values for the ground state molecular parameters for CHD3. These parameters were used in the determination of the alpha and beta molecular parameters for nu sub 2

Blass, W. E.

Jennings, D. E.

English

NASA Technical Reports Server

The v2 Band of CIID3 ; Ground State Parameters
for CHD 3 from Combination Differences*i-
D. E. Jennings and iW. E. Blass
Molecular Spectroscopy Laboratory
Department of Physics and Astronomy
The University of Tennessee
Knoxville, Tennessee 37916
(NASA-CR-140 861) THE nu su-b 2 BAND N75-12088
CHD3; GROUND STATE PARAMETERS FOR CHD3
FROM COMBINATION DIFFERENCES (Tennessee
Univ.) 22 p HC $3.25 CSCL 07D Unclas
G3/25 03562
*Supported by NASA Grant NGL 43-001-006 and NDEA Title IV.
iFrom a thesis by Donald E. Jennings, submitted in partial fulfillment
of the requirements for the Ph.D. degree at The University of
Tennessee, 1974.
Pages: ,20 I12.
Figures: 2 7
Tables: 6
%92- cn
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92S~t~2Z$
https://ntrs.nasa.gov/search.jsp?R=19750004016 2020-03-23T03:18:08+00:00Z
Proposed running head:
v 2 of CHD 3
Please address all correspondence to:
Donald E. Jennings
Molecular Spectroscopy Laboratory
Department of Physics & Astronomy
The University of Tennessee
Knoxville, Tennessee. 37916
ABSTRACT
The v2 fundamental band of CHD 3 , centered near 2143 cm-
1
,
has been recorded at a resolution of 0.015-0.025 cm-1 . Analysis
of ground state combination differences has yielded well-determined
J JK
values for the ground state molecular parameters B , D , D ,
SJ , 1oJ K , and Ho K J for CHD 3 . These parameters have been used in
B A B
the determination of the molecular parameters a2 , (2, - a 2 ),
K JKd for v92, 02 and A2 for v2 .
Triply deutcratcd methane is an oblate (I >x iy) symmetric
top belonging to the .C3v Group. Thcrcfore, Co is smaller than B0
and both are large. Wilmhurst and BernsteJn (1) have studied CHD
in the 900 - 3500 cn-1 region undqr low resolution. Rea and
Thompson (2) have analyzed v 2 and identified up to PK (12),
QQK (18), and QRK (11), but were unable to resolve the K structure.
Blass and Edwards (3) have used data from vl+v2 obtained at 0.05 cm- 1
resolution (with resolved K structure) to determine the ground state
constants from ground state combination differences. From 54'
combination differences the) obtained the values: B = 3.2795 cm-1 ,
DJK -4.0 x 10- 5 cm , and D = 5.2 x 10
.5 cm- 1
o o
The fundamental v 2 is a parallel t),pe band correspdnding
to the CD3 symmetric stretching mode. Centered near 2143 cm
-1
it is bordered on the high-frequency side by the perpendicular band
V4 .
S Experim:lental
' The spectra were taken with 4. Torr pressure of CllD3 in a
12m path at ambient temperature. The ClD 3 was obtained from Merck,
Sharp, and Dohme and used without further purification. The spectra
were recorded using the five meter Littrow instrument and a Bausch
and Lomb 20 x 40cm, 31.6/mm .cchelle in cleventh and twelfth orders.
The slit width was varied during the scans to keep the recorded
signal level high. The data were recorded digitally at a rate of
appro>:i.mately 2. 8 cmn- 1 /hr and measured from the 1machlinec readable
records. Resolution in the recorded spectra was between 0.015 cm- 1
and 0.025 cm- 1
Calibrat i on
Ca]ibration was accomplished using the 1-0 carbon monoxide
band occurring in eleventh and twelfth orders, in the same region
as v2 . Some CO lines were present in the spectra due to a small
impurity in the sample. The high and low wavenumber regions of
the band were calibrated with additional CO added to the sample,
and certain calibration lines were inserted by changing grating
orders.
Twenty-two calibration lines were used in the region 1978-
2103 cm- 1 in eleventh order and thirty-five lines were used in the
region 2082-2271 cm- 1 in twelfth order. The standard deviations
of the calibration fits were 0.0031 cm- 1 for eleventh order and
0.0032 cm- I for twelfth order.
Assignment and Weighting
For J>18 the P side was too low in intensity to be observed. This
was also true in the Q region for J>22. The R side overlaps with
v4, which limited the identifiable lines to J<13.
The transition assignment of lines up to PK(11), (10),
and RK(9) were made from direct inspection of the spectra, since
the structures of the K series were easily recognizable. Above
these 3 values there are obvious intensity and frequency pertur-
bations.
The QQ (J) lilnes for high J. could still beC identified,
however, since these are the stronger lines in the Q region. The
band was fitted to the transition frcquency expression with a
least squares regression program (4,5), and unknown transition
frequencies were calculated. On the basis of these calculations
and the relative line intensities, additional high 3 lines in the
Q region were -identified.
The high J assignments in the P and R regions were made using
ground state combination differences. The combination differences
JKJ
were calculated using values for the rotational constants Bo , Do
and D given by Blass and Edwards (3). By adding the.combination
o
differences to the frequencies of identified transitions in the Q
region, the frequencies of transitions in the P and R regions with
the same upper state were found (the transitions PK (J+]), Q 1A(J),
and 1R (J-1) have a comon upper state). These calculated frequencies
were then used to identify P and R lines.
Each line was assigned a relative weight between 0.1 and
1.0 by inspection, on the basis of the line width Av. The relation
1
weight ( 2
was applied approximately.
The Q region is shown in F' gure i, with assigned lines
indi cated. The perturblations of intensity and frequency in the
6 /
high J lines can be clearly secn, and the most striking fcantur is
the complete abs.cnce of the low K, J = 11 lines. For J>10 the
perturbations seem to be most pronounced at the lower K values,
and the J=K lines are prominent and close to their expected positions.
In most cases, if a QQK (J) transition was perturbed the apparent
intensity of the QPK(J+1) and QR (3-1) transitions (with the same
1upper state) were perturbed in a similar manner.
As an example of the structure of the K series (for a given
J) in the P and R regions of the band, Figure 2 shows the set 'of
lines PK(10). The K2 dependence of the line positions is evident.
Tables I,II, and III list the observed transitions in the
P, Q, and R regions, respectively, the give the frequency and
relative weight of each transition.
Ground State Parameters from Measured Combination Differences
The ground state combination differences (G.S.C.D.) were
found from the differences between transition frequencies represented
by
G.S.C.D. (AJIAJ2K,J)= AJ1K(J-AJ1)- J2KcJ-A2
)  (2)
where J corresponds to the upper state. A weight for each G.S.C.D.
was calculated from the weights of the two transitions using the
relation
WscD + .(3)
7.
The weighted l G.S.C.D. 's were used to find thc ground state
parameters , ', o , , and ii as described by Blass (6)
and Blass and Edwards (7). A least-squares regression analysis
program was used to fit the C.S.C.1).'s to the expression given in
.(7). The program was allowed to delete G.S.C.D.'s with weighted
residuals greater than 0.020 cm
- 1 and was allowed to omit insignificant
terms from the regression model. The final regression fitted 
238
observed combinatio'n differences with a standard deviation of 
0.0073 cm- 1
The resulting ground state parameters are given in Table IV.
Table V provides a comparison with results of previous work on this
molecule. To the knowledge of this author, no determination of
Ho, 11' , or 1f had been made for CHD 3 before this 
work. The
confidence intervals for the coefficients obtained here are much
narrower than those previously obtained.
Molecular Parametters for v 2
A least-squares regression analysis was performed on the
observed transitions in v 2 , using the transi tion frequency expression
through fourth order (6,12, 13) as the regression model. The regression
procedure is described by .urlat (4) and llafford (5). The regression
program uses the stepwise algorih:lm of Efroymson (14) and
parameters not found to be statistically significant are effectively
constrained to zero. Since the model equation.used is a minimum
.8
correlation model (15) thecre is no question of constraining,
say,upper state distortion constants to be equal to the ground
state values since uppcr state parameters do .not explicitly occur
in the model. For exam)le , the minimum correlation model
determines DJ and B2 rather than the more highly correlated
parametrs DJ and D2  The rotational coefficients determined
from G.S.C.D. 's (previous section) were fixed. Transitions
with weighted residuals greater than 0.015 cm- 1 were deleted at
each regression. The final regression fitted 251 transitions
with a standard deviation of 0.0082 cm- 1 . Table VI lists the
determined molecular parameters for v2 .
Conclu sion
Highly precise ground state parameters have been
I JK KJ
dcetermined for CllD)3 including I 11O and 11 . Using a minimum
correlation transition frequency model and a stopwise regression
algorithm, all statistically significant rcmaining parameters
through fourth order have been determined. Parameters not shown
in Tables IV and VI were not found to significantly reduce the
standard deviation of the regression (4-6, 8).
The character of a perturbation occurring for high J
levels is briefly describod and sufficient information is
contained in Tables I-IV, VI for the interested reader to further
study this resonance. Additional work is in progress on the
resonance and any further comment .,would be premature.
10
The authors wish to thank the University of T'Inessee
Computing Center for use of its fa.ci.lities used cxtcnsively in
analysis of the data. Thanks are also due the staff of the
Molecular Spectroscopy Laboratory, especially Mr. Thomas Moore
for development of the measurement softwave and Mr. Gerald McEloea
for technical support services.
Reforonces
1. J. K. Wil mhurst and II. J. Bernstein, Canadian J. Chem. 35,
226 (1957).
2. D. G. Rea and HI. W. Thompson, .Trans. Faraday Soc. 52, 1304
(1956).
-3. W. E. Blass and T. H. Edwards, J. Mol. Spectrosc. 24, 116 (1967).
4. H. Kurlat, Dissertation, University of Tennessee (1970).
5. J. A. Hafford, Thesis, University of Tennessee (1973).
6. IV. E. Blass, Th'esis, MichiRan State University (1963).
7. W. E. Blass and T. II. Edwards, J. Mol. Spectrosc. 24, 111 (1967).
8. J. IW. Boyd, Thesis, Michigan State University (1963).
9. 11. C. Allen, Jr., and 13. K. Plyler, J. Res. Nat'l. Bur. Std.
(U.S.) 63A, 145 (1959).
1.0. T. A. Wiggins, E. R. Shull, J.' M. Bennett, and D. H. Rank,
J. Chem. Phys. 21, 1940 (1953).
•11; L. Bovev, J. Chem. Phys. 21. 830 (1953).
12. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 20, 347 (1966).
13. IW. E. Blass and A. H. Nielsen, Chapter 2.2: Infrared Spectroscopy,.
Methods of Experimental Physics, Vol. 3A, ed. Williamns, Academic
Press, Now York (1974).
14. H. A. 1Efroymson, Ml.athematical Methods for Digi.tal Computer,
ed. Ralston and Wilfl, John Wilcy and Sons, New York (1960).
15. WI. E. Blass and M. Kurlat, to be published.
12
Figure 1. Q K(J transitions in v 2 of CIlD)3.
Figure 2. PK(10) transitions in v2 of CID 3 .
21 20 14 11II I I i I
- 21 -- 20 19 14 18 13 17 8 16 10
--19 . -18 -4 -- 17 -- --- 16 151
S----15
2133 34 35 36 2137
I I I1 I 1 1 1 1 I 1 I I I 1 1 1 11 I I I 1 1 I I I 1 I II I I I I III ll 1 111  I 1 II
14 813 712 6 11 6 10 49 28 27 2 6 25 1 4232 2 K
1---- 14 --- i --- 13 --- 4 1- 12 -- I-11 - -10-- 10 1-9-- I-8 1-7 --4 1-6-I 4. 3 2 1 J
I 9 4 4 I
2138 39 40 41 42 2143cm 1
J:0O
21.0
6 3
5 4
K:9 8 7
2075.CIcr 1 5.2 5.3 5.4 5.5 5.6 2075.7
TABLE I
Observed PK(J) Transitions in \'2 of CHD 3
J K Freq.a Wt. J K Freq. Wt. J K Freq. Ift.
----------------------------------------------------------
18 17 2018.5962 1.0 13 10 2054.4077 0.7 9 6 2082.2263 1.0
18 16 2018.7180 0.2 13 9 2054.5032 1.0 9 5 2082.2830 1.0
18 15 2018.8105 0.3 13 8 2054.5938 1.0 9 4 2082.3335 0.5
18 14 2018.9084 0.2 13 7 2054.6716 0.7 9 3 2082.3782 0.2
18 12 2019.1643 0.3 13 6 2054.7505 0.7 9 2 2082.4094 0.2
18 11 2019.2766 0.5 13 5 2054.8218 0.7 9 1 2082.4094 0.2
17 16 2025.7751 0.1 13 4 2054.8801 0.7 9 0 2082.4094 0.2
17 15 2025,8665 0.1 13 1 2054.9700 0,1 8 7 2088.9702 1.0
17 14 2025.9595 0.2 13 0 2054.9700 0.1 8 6 2089.0342 1.0
17 13 2026.0618 0.1 12 11 2061.2297 0.7 8 5 2089.0879 1.0
17 12 2026.1465 0.5 12 10 2061.3225 1.0 8 4 2089.1335 1,0
17 11 2026.2561 0.4 12 9 2061.4146 0.7 8 3 2089.1736 0.3
17 10 2026.3694.0.1 12 8 2061.5005 0.5 8 2 2089.2092 0.2
16 9 2033.6572 0.1 12 7 2061.5569 0.5 8 1 2089.2092 0.2
16. 8 2033.7271 0.1 12 6 2061.6191 0.5 8 0 2089.2092 0.2
16 7 2033.8320 0.5 12 5 2061.6726 0.1 7 6 2095.8152 1.0
16 6 2033.8923 0.2 12 4 2061.7251 0.1 7 5 2095.8691 1.0
16 5 2033.9797 0.3 12 3 2061.8110 0.2 7 4 2095.9138 0.5
16 .4 2034.0029 0.2 12 2 2061.8586 0,4 7 3 2095.9509 0.3
16 3 2034.0784 0.5 12 1 2061.9070 0.1 7 2 2095.9834 0.2
15 14 2040.0715 0,1 12 0 2061.9290 0.1 7 1 2095.9834 0.2
15 13 2040.1885 0.3 11 O1 2068.2283 0.3 7 0 2095.9834 0.2
15 12 2040.3110 0.3 11 9 2068.3215 1,0 6 5 2102.6216 1.0
15 11 2040.4167 0.1 11 8 2068.4119 1,0 6 4 2102.6648 0.7
15 10 2040.5374 0.5 11 7 2068.4902 0,7 6 3 2102.6997 0.3
15 9 2040.6404 1.0 11 6 2068.5603 0.5 6 2 2102.7336 0.2
15 8 2040.7280 0.3 11 5 2068.6187 0.4 6 1 2102.7336 0.2
15 7 2040.7952 0.5 11 4 2068.6738 0,1 .6 0 2102.7336 0.2
15 6 2040.8555 1.0 11 3 2068.7141 0.1 5 4.2109.3857 0.7
15 5 2040.9397 0.1 11 2 2068.7583 0.1 5 3 2109.4236 0.3
14 13 2047.1509 0.5 11 1 2068.7583 0.1 5 2 2109.4514 0.1
14 12 2047.2610 0.2 11 0 2068.7583 0.1 5 1 2109.4514 0.1
14 11 2047.3684 0.1 10 9 2075.1833 0.4 "5 0 2109.4514 0,1
14 10 2047.4700 0.1 10 8 2075.2588 0.7 4 3 2116.1121 0.2
14 9 2047.5735 0.5 10 7 2075.3342 1.0 4 2 2116.1396 0.1
14 8 2047.6626 0.7 10 6 2075.3999 0.7 4 1 2116.1396 0.1
14 7 2047.7654 0.7 10 5 2075.4622 1,0 4 0 2116.1396 0.1
14 6 2047.8074 0.1 10 4 2075.5127 0.5 3 2 2122.7961 0.7
14 5 2047.8728 0.7 10 3 2075.5549 0.3 3 1 2122.7961 0,7
14 3 2048.0176 0.7 10 2 2075.5901 0.2 3 0 2122.7961 0.7
14 1 2048,0647 0,1 10 1 2075.5901 0.2 2 1 2129.4216 0.7
14 0 2048.0647 0.1 10 0 2075.5901 0.2 2 0 2129.4216 0.7
13 12 2054.2083 0.7 .9 8 2082.0901'0.5 1 0 2136.0217 1.0
13 11 2054..3096 0.7 9 7 2082.1624 1.0
Frequncies are in cmn-1
TABLE II
Observcd QQK(J) Transitions in v2 of CHD 3
J K Freq.a lWt. J K Freq. Wt. J K Freq. Wt.
---------------------------------------------------------
22 22 2131,6914 0.,2 16 10 21369907 0,7 9 5 2140.8645 0,7
21 21 2132.6157 0,7 15 15 2137o3469 0.3 9 4 2140.9033 0.3
21 20 2132.6462 0,1 15 8 2137o9580 0,5 9 3 2140.9390 0.3
21. 19 2132.7031 0,2 14 14 2138,0034 0,7 9 2 2140.9675 0.1
21 18 2132o7700 1.0 14 13 2138,0896 0°5 8 8 2141.0183 0.5
21 17 2132.8345 005 14 12 2138.1946 1o0 8 7 2141.0757 0.7
21 16 2132,8733 0,7 14 11 2138.2800 ).0 8 6 2141. 1323 0,7
21 15 2132,9346 1.0 14 10 2138.3647 0.7 8 5 213.41,.797 -05
20 20 2133,4944 0,3 14 9 2138, 4512 007 8 4 2141.2253 0.7
20 19 2!1335!.176 0.3 14 8 2138.5469 0.7 8 3 21.41.2576 0,3
20 18 23.33.5574 0,7 13 13 21.38.6130 1.0 8 2 2141.2820 0.1
20 17 2133,6152 0,7 13 12 2138.6929 0,3 8 1 2141.2820 0.1
20 16 2133,6841 0,5 13 11 2138o7786 0.7 7 7 2141.3667 0,7
20 15 21.33.7246 0.3 13 10 2138.8591 0.7 7 6 2141,4189 0,7
20 14 2133,8164 1,0 13 9 2138.9397 1.0 7 5 2.41 4707 0.7
19 19 2134o3430 0.5 13 8 2139.01.71 Io0 7 4 2141.51.05 0,5
19 18 213403762 0,5 13 7 21.39.1045 0,5 7 3 2141 5442 0.3
19 17 21.34.4260 0,7 13 6 2139.1802 0.5 7 2 2141.5662 0,1
19 16 2134.4832 0. 7 12 12 2139.1802 005 7 1 2141..5662 0,1
19 15 2134.5420 0,3 12 A.1 2139.2559 1.0 6 6 2141.6636 0.5
19 14 2134.6018 0.2 12 10 2139.3323 1.0 6 5 2141.7185 0.7
18 18 2135.1484 1.0 12 9 2139.4124 0.5 6 4 2141,7610 0,5
18 1.7 2135.191.9 0,5 12 8 2139.4822 1,0 .6 3 21.41.7939 0°3
18 16 2135.2192 0.3 12 7 2139,5486 1.0 6 2 2141,8186 0.1
18 1].5 2135,2483 0.3 12 6 2139o6160 1,0 6 1 2141.8186 0.1
18 13 2135.3098 0.2 11 11 2139.6951 0M2 5 5 2141.o9363 0.7
17 17 2135.9119 0.7 11 10 2139.7734 1,0 5 4 2141.9768 0,4
17. 16 2135.9602 0.5 11 9 213908450 1.0 5 3 2142.0083 0.2
17 15 2136o0217 1.0 11 8 2139.9158 0,2 5 2 21].42.0337 0, 1
17 14 2136.0859 0.5 11 7 2139,9695 0.5 5 1 2142.0598 0.1
17 13 2136.1660 0,5 11 6 2140.0142 0,7 4 4 2142.1558 0,5
17 12 2136o2595 0.1 10 10 2140.1836 0.7 4 3 2142.1887 0.1
17 11 2136.3455 0.1 10 9 2140.2637 0,1 4 2 2142o2107 0.1
17 10 2136o3921 0.1 10 8 2140.3396 1.0 4 1 2142.2107 0,1
17 9 2136o4622 0,5 10 7 2140.4055 1.0 3 3 2142.3286 0.2
17 8 2136.5181 0.2 10 6 2140,4629 1,0 3 2 2142,3447 0.1
16 16 2136.6216 1.0 10 5 2140.5142 1,0 3 1 2142o3447 0.1
16 15 2136.6851 1.o0 10 4 2140.5598 Oo5 2 2 2142. 4609 0.5
'16 14 2136.7444 1.0 9 9 2140,6182 0.2 2 1 21.42o4609 0.5
16 13 21368079 1.0 9 8 2140.6880 1.0 1 1 2142.5415 1,0
3.6 12 2136,8655 0.7 9 7 2140,7505 1.0
16 11 2136,9290 0.2 9 6 21.40.8113 1,0
a Frequencies are in cm- l1
TABLE III
Observed R (J) Transitions in v 2 of CIlD)3
J K Freq.a Wt. J K Freq. Wt. J K Freq. Wt.
0 0 2149,1094 1.0 7 5 2193.5576 0.5 10 ,5 2211.9905 0.2
1 1 2155.5896 1,0 7 4 2193o5959 0.4 10 4 2212,0764 0,2
1 0 2155.5896 1.0 7 3 2193.6313 0,2 10 3 2212.1104 0.2
2 2 2162.0374 1.0 7 2 2193.6497 0.1 10 2 221.2,1584 Oo.
2 1 2162,0374 1.0 7 1 2193.6497 0i1 10 1 2212.1554 0.1
2 0 2162.0374 1.0 7 0 2193.6497 0.1 10 0 2212..1584 0.1
3 3 216,o4214 0.5 8 8 2199,6033 0,2 11 11 2217,7275.0.7
% 2 216.,4468 005 8 7 2199.6597 0o7 11 10 2217.7942 007
3 1. 2168.4468 0.5 8 6 2199,7112 0.7 11 9 2217.8447 0.7
3 0 2168,4468 0.5 8 5 2199.7559 0.5 11 8 2217.8994 0,2
4 4 2174.7561 0.3 8 4 2199.7939 0.3 11 7 2217.9539 1.0
4 3 2174, 7947 0.2 8 3 21.99.8455 0.1 11 6 2218.0076 1.0
4 2 2174,7947 0.2 8 2 2199,8455 0,1 11 5 2218,0613 0.7
4 1 2174.7947 0.2 8 1 2199.8455 0,1 11 4 2218.1006 0.7
4 0 2174,7947 0,2 8 0 2199,8455 0.1 12 12 2223o6614 0.5
5. 5 21.81.0471 0.3 9 9 2205.7061 1.0 12 11 2223,7207 0,5
5 4 2181,0835 0.2 9 8 2205.7732 0.7 12 10 2223.7729 1.0
5 3 2181.1135 0.1 9 7 220.5,8284 0,7 12 9 2223.8396 1,0
5 2 2181 1331 0,1 9 6 2205.8767 0.7 12 8 2223.9050 1.0
5 1 2181.1331 0.1 9 5 2205,9202 0.5 12 7 2223,9736 1.0
5 0 2181o1331 0.1 9 4 2205.9604 0,2 12 6 2224.0281 0.3
6 6 2187.2803 0,7 9 3 2205.9961 0.1 12 5 2224.0576 0.3
6 5 2187,3230 0.7 9 2 2205,9961 0, 1' 13 13 2229.5479 0.7
6 4 2187.3674 0.2 9 1 2205,9961 0.1 13 12 2229.6235 0,5
6 3 2187,3960 0.1 9 0 2205.9961 0.1 13 11 2229.6721 0.5
6 2 2187,4128 0.1 1.0 10 2211.7310 0.2 13 10 2229.7593 0,5
6 1 21.87.4128 0.1 10 9 2211.7917 0,5 13 9 2229.8069 0,3
6 0 2187.4128 0.1 1.0 8 2211.8379 0,5 13 8 2229.8682 0.2
7 7 2193.4692 0.7 10 7 2211,8906 0,3 13 7 2229.8931 0.2
7 6 2193.5154 0.5 10 6 2211.9236 0.3 13 5 2229.9915 0,5
a are in cmFrequencies. are in cm-
TABLE IV
GROUND STATE PARAMETERS FOR CHD 3a
B = 3.279053 ± 0.000061 cm-1
0
D = 5.010 x 10- 5 + 0.019 x 10-5 cm- 1
DJK = -4.039 x 10- 5 + 0.069 x 10- 5 cm- 1
1' = 1.020 x 10 8 + 0.059 x 10-8 cm- I
HJ1K = -3.80 x 10- 8 + 0.15 x 10-.8 cm- 1
KJ
HJ = 5.15 x 10- 8 ± 0.40 x 10-8 cm- 1
Error limits given correspond to a 95 percent confidence interval (8).
TABLE V
RESULTS OF PREVIOUS STUDIES
Band B (cm-1) DJK (C)r 1) Do (cm-)
Vl'V2 3.2795 ± 0.0003 (-4.0 + 1.2) x 10- 5  (5.2 + 0.5)x 10- 5
2v 5 b 3.278 ± 0.001 4 x 10- 5
v1 c 3.2792 4.6 x 10-5
2v1 d 3.2777 -4 x 10- 5  3.9 x 10- 5
4v e 3.2787 ± 0.001 -3.5 x 10- 5  4.6 x 10- 5
3v1 e 3.2784 '5 x 10-5
aBlass and Edwards (3).
bAllen and Plyler (g).
CRea and Thompson (2).
dWiggins, Shull, Bennett, and Rank (10).
eBovey (11).
TABLE VI
MOLECULAR PARAMETERS FOR V2 a
v = 2142.5776
o
a2 =1.7549x 10-2 + 0.0019 x 10-2
A B 10-3
a 2 - 2 
= 4.700 x 10 - 3 + 0.022
g = 1.0045 x 10 - 5 + 0.0064 x 10 - 5
BJK = -7.576 x 10- 6 + 0.054 x 10- 6
S= -9.03 x 10 - 7 + 0.43 x 10-7
aError limits given correspond to a 95 percent confidence interval (8)
List of Symbols
v low case Greek letter 'nu'
a lower case Greek letter 'alpha'
6 lower case Greek Letter 'beta'
> 'greater than' sign
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The nu sub 2 band CHD3; ground state parameters for CHD3 from combination differences

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