ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The near-equilibrium potential energy surface of H2Br+ was calculated by SCEP-CEPA using a basis set of 82 contracted GTOs. The equilibrium geometry is predicted to be re=1.441 A(ring) and αe=92.1°. Vibrational frequencies were calculated variationally and the fundamentals of H279Br+ (in cm−1) are ν1=2403, ν2=1073, and ν3=2398. An unusual isotopic effect, due to vibrational anharmonicity, is discussed. The calculated proton affinity of HBr of 587 kJ mol−1 is in excellent agreement with experimental values.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450465