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NaCCH: Sodium acetylide
Electronic State: X1S+
Reference: M. A. Brewster, A. J. Apponi, J. Xin, and L.
M. Ziurys, Chem. Phys. Lett. 310, 411 (1999).
| Parameter (v5l)
|
NaCCH |
NaCCD |
NaC13CH
|
| B(0) |
4510.116(10) |
4181.0949(59) |
4489.3191(72) |
| D(0) |
0.0028240(48) |
0.00225585(88) |
0.0027776(13) |
| H(0) |
3.63(70) x 10-9 |
|
|
| B(11) |
4555.2517(81) |
|
|
| D(11) |
0.0033040(38) |
|
|
| H(11) |
1.089(56) x 10-8 |
|
|
| q(11) |
-13.1245(28) |
|
|
| qD(11) |
0.00018225(58) |
|
|
| B(20) |
4605.374(15) |
|
|
| D(20) |
0.0048274(69) |
|
|
| H(20) |
5.73(10) x 10-8 |
|
|
| B(22) |
4603.5764(86) |
|
|
| D(22) |
0.0035002(38) |
|
|
| H(22) |
4.28(56) x 10-9 |
|
|
| qeff(22) |
-0.0007843(13) |
|
|
| qDeff(22) |
3.205(32) x 10-8 |
|
|
| B(33) |
4655.8188(96) |
|
|
| D(33) |
0.0043356(44) |
|
|
| H(33) |
2.834(66) x 10-8 |
|
|
| qeff(33) |
-2.046(45) x 10-8 |
|
|
| qDeff(33) |
9.5(1.3) x 10-13 |
|
|
| B(44) |
4712.746(52) |
|
|
| D(44) |
0.005294(20) |
|
|
| H(44) |
4.74(26) x 10-8 |
|
|
| qeff(44) |
-3.04(10) x 10-13 |
|
|
| rms |
0.083 |
0.055 |
0.057 |
|
