|
|
|
BaCH3: Barium monomethyl
Electronic State: X2A1
Reference: J. Xin, J. S. Robinson, A. J. Apponi, and L. M. Ziurys,
J. Chem. Phys. 108, 2703 (1998).
| Parameter |
138B
aCH3 |
136B
aCH3 |
137B
aCH3 |
| B |
5211.14040(86) |
5218.4805(48) |
5214.764(12) |
| DN |
0.00512219(70) |
0.0051208(11) |
0.0051141(27) |
| DNK |
0.59960(16) |
0.59814(99) |
0.5959(27) |
| HN x
109 |
2.32(16) |
--- |
--- |
| HNK
|
0.00001218(13) |
0.00001089(22) |
0.00001054(61) |
| HKN
|
0.0001039(19) |
0.000107(25) |
0.000110(36) |
| INNK x
109 |
0.192(29) |
--- |
--- |
| (ebb+ecc)/2
|
124.026(35) |
124.27(63) |
124.16(11) |
| eaa |
33.0(2.3) |
32.0 a |
32.0 a |
| DNS |
0.0004448(81) |
0.000434(95) |
0.000427(17) |
| DNKS |
-0.0192(35) |
-0.017(11) |
-0.007(16) |
| aF |
--- |
--- |
1998.9(8.5) |
| eQT02(delE) |
--- |
--- |
157.2(1.9) |
| rms |
0.026 |
0.024 |
0.054 |
a) Constrained value
|
