Open Access
Table 1.
Methyl ketene molecular parameters of ground state and torsional mode ν18 obtained from the fit using RAM36 program (A-reduction, ℐr-representation).
Parametera | Operatorb | noptopropc | Values (MHz)d |
---|---|---|---|
ARAM | ![]() |
20, 2 | 38587.00(11) |
BRAM | ![]() |
20, 2 | 4773.813(29) |
CRAM | ![]() |
20, 2 | 4139.199(46) |
Dab | {Ja, Jb} | 20, 2 | −3015.26(39) |
ρe | pαJa | 21, 1 | 0.194354(13)e |
Ff | ![]() |
22, 0 | 6.4215(13)f |
V3f | 1/2 (1 − cos 3α) | 22, 0 | 429.38(11)f |
ΔJ | −J4 | 40, 4 | 0.46682(81) 10−2 |
ΔJK | ![]() |
40, 4 | −0.17168(62) 100 |
ΔK | ![]() |
40, 4 | 0.47291(60) 101 |
δJ | ![]() |
40, 4 | 0.15904(40) 10−2 |
δK | ![]() |
40, 4 | 0.2120(19) 10−1 |
DabJ | {Ja, Jb}J2 | 40, 4 | 0.3983(19) 10−1 |
DabK | ![]() |
40, 4 | 0.5329(38) 100 |
ρJ | pαJaJ2 | 41, 3 | −0.4253(14) 100 |
ρK | ![]() |
41, 3 | 0.21648(59) 102 |
FJ | ![]() |
42, 2 | 0.15159(31) 100 |
FK | ![]() |
42, 2 | −0.4535(31) 102 |
Fab | ![]() |
42, 2 | 0.1738(68) 101 |
V3J | J2(1 − cos3α) | 42, 2 | −0.13759(47) 102 |
V3K | ![]() |
42, 2 | −0.1229(28) 103 |
V3ab | 1/2({Ja, Jb})(1 − cos 3α) | 42, 2 | −0.1318(30) 103 |
V3bc | ![]() |
42, 2 | 0.2134(47) 101 |
D3ac | 1/2{Ja, Jc} sin 3α | 42, 2 | 0.840(10) 103 |
ρm | ![]() |
41, 3 | 0.514(11) 102 |
Fm | ![]() |
44, 0 | −0.443(15) 102 |
V6 | 1/2(1 − cos 6α) | 44, 0 | −0.3088(44) 106 |
ΦJ | J6 | 60, 6 | 0.21428(94) 10−7 |
ΦJKK | ![]() |
60, 6 | −0.7678(62) 10−4 |
ΦK | ![]() |
60, 6 | 0.8161(75) 10−3 |
ϕJ | ![]() |
60, 6 | 0.9235(85) 10−8 |
ρJK | ![]() |
61, 5 | 0.5936(53) 10−3 |
ρKK | ![]() |
61, 5 | −0.6917(54) 10−2 |
FJK | ![]() |
62, 4 | −0.1522(14) 10−2 |
FKK | ![]() |
62, 4 | 0.1585(15) 10−1 |
V3JK | ![]() |
62, 4 | 0.1922(51) 10−1 |
ρmbc | ![]() |
63, 3 | 0.677(15) 10−3 |
V6ab | {Ja, Jb}(1 − cos6α) | 64, 2 | 0.425(10) 102 |
σrms/wrmsg | 4.42 10−2/0.74 | ||
Jmax/Ka, maxh | 38/18 | ||
Ntransit/Nblendi | 3055/474 |
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