|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
HCO+ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Oxygen
and Deuterium |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in
Protonated Carbon Monoxide |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table 1.
17O nqcc in HCO+ (MHz). |
|
|
|
|
|
|
|
eQq / Ref. |
|
|
|
|
|
|
Experimental |
4.597(28) [1] |
|
|
|
4.595 [2] |
|
|
|
|
|
|
Calculated on the re structure of
Dore et al. [3] |
|
|
|
B1LYP/6-311++G(3df,3p) |
4.506 |
|
|
B3LYP/6-311++G(3df,3p) |
4.513 |
|
|
MP4(SDQ)/6-311++G(3df,3pd) |
4.463 |
|
|
|
|
|
|
Calculated on the re structure of
Bogey et al. [4] |
|
|
|
B1LYP/6-311++G(3df,3p) |
4.551 |
|
|
B3LYP/6-311++G(3df,3p) |
4.557 |
|
|
MP4(SDQ)/6-311++G(3df,3pd) |
4.506 |
|
|
|
|
|
|
Calculated on the re structure of
Woods [5] |
|
|
|
B1LYP/6-311++G(3df,3p) |
4.452 |
|
|
B3LYP/6-311++G(3df,3p) |
4.458 |
|
|
MP4(SDQ)/6-311++G(3df,3pd) |
4.410 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table 2.
Deruterium nqcc in DCO+ (kHz). |
|
|
|
|
|
|
|
eQq / Ref. |
|
|
|
|
|
|
Experimental |
151.12(400) [6] |
|
|
|
147.8(35) [7] |
|
|
|
|
|
|
|
|
|
|
Calculated on the re structure of
Dore et al. [3] |
156.2 |
|
|
|
|
|
|
Calculated on the re structure of
Bogey et al. [4] |
157.5 |
|
|
|
|
|
|
Calculated on the re structure of
Woods [5] |
143.1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
| Table 3. HCO+
Molecular Structure, re (Å). |
| |
|
|
|
|
|
|
re [3] |
re [4] |
re [5] |
|
|
|
|
|
|
HC |
1.092 031(24) |
1.0908(12) |
1.104738(23) |
|
CO |
1.105 581(4) |
1.1041(4) |
1.107211(15) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] L.Dore, C.Puzzarini, and
G.Cazzoli, Can.J.Phys. 79,359(2001). |
|
|
[2] L.Dore,
G.Cazzoli, and P.Caselli, A&A 368,712(2001). |
|
|
[3] L.Dore, C.DelgiEsposti, and
G.Cazzoli, AIP Conf.Proc. 386,141(1997). |
|
|
[4] M.Bogey, C.Demuynck, and
J.L.Destombes, Mol.Phys. 43,1043(1981). |
|
|
[5] R.C.Woods, Philos.Trans.
R.Soc.London A, 324,141(1988). |
|
|
[6] F.F.S. van der Tak,
H.S.P.Müller, M.E.Harding, and J.Gauss, A&A 507,347(2009). |
|
|
[7] P.Caselli and L.Dore, A&A
433,1145(2005). |
|
|
|
|
|
|
|
|
|
|
|
|
C.Puzzarini, R.Tarroni, P.Palmier,
S.Carter, and L.Dore Mol.Phys. 87,879(1996): re(HC) =
1.0919(9) and re(CO) = 1.1055(3) Å. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
CO |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Oxygen |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
HCO+.html |
|
|
|
|
|
|
Last
Modified 8 May 2009 |
|
|
|
|
|
|
|
|
|
|