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- W2013536087 abstract "Abstract The adiabatic and vertical ionization potentials of the ground state (X2B1) of NH2 to the X3B1, a1A1 and b1B1 states of NH2+ have been investigated systematically using ab initio electronic structure theory. The SCF, CASSCF, CISD, CASSCF-SOCI, CCSD and CCSD(T) levels of theory with four basis sets have been employed to predict energy differences. The adiabatic and vertical ionization potentials of the ground state of NH2 to the X3B1 state of NH2+ are determined to be 255.8 kcal/mol (11.09 eV, 89 470 cm−1) and 277.1 kcal/mol (12.01 eV, 96 900 cm−1), respectively, which are in excellent agreement with the experimental values of 256.9 kcal/mol (11.14 eV, 89 850 cm−1) and 276.7 kcal/mol (12.00 eV, 96 790 cm−1). The theoretical adiabatic and vertical ionization potentials to the a1A1 state of NH2+ are evaluated to be 285.7 kcal/mol (12.39 eV, 99 910 cm−1) and 287.3 kcal/mol (12.46 eV, 100 480 cm−1), respectively, which are also in good agreement with the experimental values of 287.0 kcal/mol (12.445 eV, 100 380 cm−1) and 287.1 kcal/mol (12.45 eV, 100 420 cm−1). Finally the adiabatic and vertical ionization potentials to the b1B1 state of NH2+ are predicted to be 298.1 kcal/mol (12.93 eV, 104 270 cm−1) and 324.8 kcal/mol (14.09 eV, 113 600 cm−1), respectively." @default.
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- W2013536087 date "1999-04-01" @default.
- W2013536087 modified "2023-09-23" @default.
- W2013536087 title "The adiabatic and vertical ionization potentials of NH2 to the three lowest-lying states of NH2+" @default.
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- W2013536087 doi "https://doi.org/10.1016/s0166-1280(98)00420-5" @default.
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