TY - JOUR
T1 - Molecular beam optical Stark spectroscopy of calcium monocyanide
AU - Steimle, Timothy
AU - Fletcher, David A.
AU - Jung, Kook Y.
AU - Scurlock, Christopher T.
PY - 1992
Y1 - 1992
N2 - The 617.7 and 614.7 nm bands of calcium monocyanide, CaNC/CaCN, have been recorded at high resolution by laser-induced fluorescence using a supersonic molecular beam. The two bands consist of twelve branches that are assigned to a case a (0,0,0)A 2IIr-(0,0,0) X2Σ+ transition. A reduction of the data to an effective Hamiltonian model produced the spectroscopic parameters (cm -1): T00 = 16229.5417(26), B″=0.13499(14), γ″=6.1837(33) × 10-4, A′=77.6451(40), B′=0.15027(23), A′D = 2.69(11) × 10-3, D′ = -3.50(25) × 10-5, p′=0.0754(18), q′=-0.04808(87), q′D′ = 2.64(65) × 10 -5. It is proposed that the anomalous values of the excited state parameters arise because of Renner-Teller interactions. The magnitude of the permanent electric dipoles, |μ|, were also determined and are 5.949(1) D[A 2Π1/2(0,0,0)J = 0.5] and 6.895(9) D[X 2Σ +(0,0,0),J = 1.5]. The large value of |μ| is consistent with an isocyanide structure, CaNC. A comparison with theoretical predictions is presented.
AB - The 617.7 and 614.7 nm bands of calcium monocyanide, CaNC/CaCN, have been recorded at high resolution by laser-induced fluorescence using a supersonic molecular beam. The two bands consist of twelve branches that are assigned to a case a (0,0,0)A 2IIr-(0,0,0) X2Σ+ transition. A reduction of the data to an effective Hamiltonian model produced the spectroscopic parameters (cm -1): T00 = 16229.5417(26), B″=0.13499(14), γ″=6.1837(33) × 10-4, A′=77.6451(40), B′=0.15027(23), A′D = 2.69(11) × 10-3, D′ = -3.50(25) × 10-5, p′=0.0754(18), q′=-0.04808(87), q′D′ = 2.64(65) × 10 -5. It is proposed that the anomalous values of the excited state parameters arise because of Renner-Teller interactions. The magnitude of the permanent electric dipoles, |μ|, were also determined and are 5.949(1) D[A 2Π1/2(0,0,0)J = 0.5] and 6.895(9) D[X 2Σ +(0,0,0),J = 1.5]. The large value of |μ| is consistent with an isocyanide structure, CaNC. A comparison with theoretical predictions is presented.
UR - http://www.scopus.com/inward/record.url?scp=0001115953&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001115953&partnerID=8YFLogxK
U2 - 10.1063/1.463032
DO - 10.1063/1.463032
M3 - Article
AN - SCOPUS:0001115953
SN - 0021-9606
VL - 97
SP - 2909
EP - 2919
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 5
ER -