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LiCCH: Lithium acetylide
Electronic State: X1S+
Reference: A. J. Apponi,
M. A. Brewster and L. M. Ziurys,
Chem. Phys. Lett. 298, 161 (1998).Reference: D. B. Grotjahn, A. J. Apponi,
M. A. Brewster, J. Xin, and L. M. Ziurys, Angewandte Chemie
(Int. Ed) 37, 2678 (1999).
| Parameter (v5l)
|
LiCCH |
6LiCCH
|
LiCCD |
LiC13CH
|
Li13CCH
|
| B(0) |
10544.0909(46) |
11545.322(12) |
9662.8736(92) |
10287.5226(67) |
10539.046(12) |
| D(0) |
0.011373(14) |
0.013054(13) |
0.0086047(69) |
0.0106889(66) |
0.011241(11) |
| H(0) |
2.7(1.3) x 10-8 |
--- |
|
|
|
| B(11) |
10642.545(13) |
11652.7529(86) |
|
|
|
| D(11) |
0.013186(30) |
0.0151548(95) |
|
|
|
| H(11) |
7.4(2.2) x 10-8 |
--- |
|
|
|
| q(11) |
53.5077(66) |
63.241(17) |
|
|
|
| qD(11) |
0.0012808(70) |
0.001636(19) |
|
|
|
| B(20) |
10751.250(19) |
11774.63(11) |
|
|
|
| D(20) |
0.035019(43) |
0.04730(24) |
|
|
|
| H(20) |
3.162(32) x 10-6 |
6.06(18) x 10-6 |
|
|
|
| B(22) |
10745.059(13) |
11766.998(74) |
|
|
|
| D(22) |
0.005800(30) |
0.00361(17) |
|
|
|
| H(22) |
-1.342(22) x 10-6 |
-2.70(13) x 10-6 |
|
|
|
| qeff(22) |
0.017917(36) |
0.02628(17) |
|
|
|
| qDeff(22) |
9.7(1.0) x 10-7 |
2.02(53) x 10-6 |
|
|
|
| qHeff(22) |
1.12(82) x 10-9 |
2.12(44) x 10-9 |
|
|
|
| B(33) |
10856.192(17) |
|
|
|
|
| D(33) |
0.010780(43) |
|
|
|
|
| H(33) |
1.05(34) x 10-7 |
|
|
|
|
| qeff(33) |
-2.450(20) x 10-6 |
|
|
|
|
| qDeff(33) |
1.18(29) x 10-10 |
|
|
|
|
| rms |
0.078 |
0.030 |
0.024 |
0.066 |
0.025 |
|
