Laboratory characterization and astrophysical detection of vibrationally excited states of vinyl cyanide in Orion-KL

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Volume 572 (December 2014)

A&A, 572 (2014) A44

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Table A.5

Vibrational changes in rotational constants^a for the studied excited vibrational states in vinyl cyanide.


	Exp.	Calc. I^b	Calc. II^c		Exp.	Estimated^d


ν₁₁	–680.2411(15)^d	–782	–674.20	ν₁₁ν₁₅	40.02(61)	271
	19.56011(10)^d	19.14	20.28		21.4597(70)	22.69
	8.13824(10)^d	8.00	8.51		17.7744(13)	17.31

ν₁₅	951.3883(18)	1002	900.77	2ν₁₅	2013.674(35)	1903
	3.13085(12)	5.94	3.94		6.45356(89)	6.26
	9.16787(11)	10.28	8.95		18.2016(10)	18.34

ν₁₀	–300.67(63)	–369	–326.14	3ν₁₁	-1860.399(47)	–2041.
	–5.5434(98)	–5.49	–5.79		57.7162(12)	58.69
	–4.2057(13)	–3.98	–4.20		23.8494(13)	24.41

ν₁₄	494.2055(11)	606	566.66	ν₁₀ν₁₁	-988.98(62)	–981
	3.32747(40)	2.37	3.10		13.766(32)	14.02
	5.25568(31)	4.43	4.88		4.1072(31)	3.93

ν₉	-22.17(89)	–37	39.53	2ν₁₁ν₁₅	-725.83(56)	–409
	–18.1272(34)	–17.52	–18.47		40.2814(98)	42.25
	–12.6374(11)	–12.35	–13.27		26.2639(85)	25.44

				4ν₁₁	–2355.2(22)	–2721
					76.2999(98)	78.24
					31.3493(85)	32.55

Notes.

^(a)

The tabulated values for each state are differences relative to the ground state constants: (A_v − A₀), (B_v − B₀), and (C_v − C₀) all in MHz.

^(b)

From anharmonic force field calculation at the MP2/6-311++G(d, p) level.

^(c)

From anharmonic force field calculation at the CCSD(T)/6-31G(d, p) level.

^(d)

Estimated from experimental changes listed in the second column by assuming their additivity.

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