期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 5, 期 16, 页码 3359-3363出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b304805p
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The anharmonic force field up to quartic terms and the spectroscopic parameters of NH2 were calculated by the coupled cluster electron correlation technique using augmented correlation-consistent polarized core-valence basis sets of quadruple zeta quality (aug-cc-pCVQZ). The equilibrium geometry and the heat of formation were calculated using a basis set of aug-cc-pCV5Z quality: r(e)(N-H) = 1.0238(10) Angstrom, angle(HNH) = 103.12(10)degrees and Delta(f)Hdegrees (298.15 K) = 184.9 kJ mol(-1). The results were compared with available experimental data and the results of previous calculations.
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