BrCN

Molecular Parameters for 79Br12C14N and 81Br12C14N

Parameter Vibrational
State
υ1 υ2 υ3
79Br12C14N 81Br12C14N Ref.
Bυ [MHz] 0 00 0 4120.198(9) 4096.788(7) 52008
0 11 0 4131.762(7) 4108.264(6)
0 20 0 4139.132(7) a 4115.697(7) a
0 22 0 4143.254(8)) 4119.701(6)
0 00 1 4108.807(7) a 4085.339(7) a
0 11 1 4122.67(2) b  
eQq(N) [MHz] all -3.89 -3.89 57002
eQq(Br) [MHz] 0 00 0 685.6(4) 572.8(2)
0 11 0 682.84(21) 570.44(17) 52008
0 20 0 681.6(7) 568.9(15) 57002
0 00 1 687.9(6) 576.1(9)
qυ [MHz] 0 11 0 3.918 3.874 52008
Dυ [kHz] 0 00 0 0.8844 0.8716 56005

a A correction of + 49.75 MHz and - 49.75 MHz due to Fermi resonance was applied to the J = 6-5 transition frequencies 79BrCN for the (0,00,1) and (0,20,0) states, respectively. A value of ± 48.37 was employed for 81BrCN.

b The J = 6-5 transition of 79BrCN for the (0,11,1) state was corrected by + 77.00 MHz to account for the Fermi resonance interaction with the (0,31,0) state.

 

Rotational Constants for 13C and 15N species of BrCN

Isotopic
Species
Vibrational
State
υ1 ν2 υ3
Bυ [MHz] Ref.
79Br13C14N 0 00 0 4073.373(7) 52008
79Br12C15N 3944.846(9)
81Br13C14N 4049.608(7)
81Br12C15N 3921.787(10)

 

Molecular Zeeman Parameters for BrCN

Parameter 79Br12C14N 81Br12C14N 79Br12C15N 81Br12C15N
gI (1-σ) (µN) 1.3978(30) 1.5080(30) 1.4004(15) 1.5098(30)
g (µN) -0.0325(2) -0.0320(3) -0.031 65(50) -0.02981(75)
χ - χ|| [10-6 erg/G2 · mol] 11.8(5) 12.7(5) 11.37(150) 10.47(300)
Q|| [10-26 esu · cm2] -6.02(110) -5.29(110) -6.46(175) -6.48(400)
left anglea2right angle - left anglec2right angle [10-16 esu · cm2] -60.2(2) -60.3(2) -60.9(4) -61.0(3)
Reference 72011 72011 73028 73028

Additional references: [47001], [47002], [47003], [47004], [47005], [55000], [55001], [65008], and [73048].


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