Theoretical and experimental studies of the N2O− and N2O ground state potential energy surfaces. Implications for the O−+N2→N2O+e and other processes
Theoretical and experimental studies of the N2O− and N2O ground state potential energy surfaces. Implications for the O−+N2→N2O+e and other processes
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N2O− 和 N2O 基态势能面的理论和实验研究对 O−+N2→N2O+e 和其他过程的影响。
DOI：
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发表时间：
1976
期刊：
影响因子：
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通讯作者：
T. Tiernan
中科院分区：
文献类型：
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作者：
D. G. Hopper;A. C. Wahl;R. Wu;T. Tiernan
用协同理论-实验方法表征了氧化亚氮负离子的基态势能面，并与中性分子的基态势能面进行了关联。从头算多组态自洽场/组态相互作用(MCSCF/CI)和其他对N2O−(X 2A‘)的计算得到了最小能量几何构型(REN，RENO，AENNO)=(1.222±0.05A，1.375±0.10A，1.375±2°)，振动频率(ν1，ν2，ν3)=(912±100 cm−1，55±100 cm−1,1666±100 cm−1)，偶极矩μ=2.42±0.3D等性质。N2O−分子离子在X 2 A‘态具有致密的电子波函数--几乎没有弥散特性。文中还给出了N2O分子X 1Σ+(1 1A‘)态从70°到180°的MCSCF/CI弯曲势能曲线和N2O 的X−2 A’态弯曲势能曲线。解离能D(N_2-O_−)=0·43±0·1 eV，绝热电子亲和能E_A(N_2O)=0·22±0·1 eV，解离能D(N-NO_−)=5·1±0·1 eV。
The ground state potential energy surface of the nitrous oxide negative ion is characterized and related to that of the neutral molecule by a synergetic theoretical–experimental approach. Ab initio multiconfiguration self‐consistent‐field/configuration interaction (MCSCF/CI) and other calculations for N2O−(X 2A′) yield the minimum energy geometry (ReNN, ReNO, AeNNO) = (1.222±0.05 A, 1.375±0.10 A, 132.7±2°), the vibrational frequencies (ν1,ν2,ν3) = (912±100 cm−1, 555±100 cm−1, 1666±100 cm−1), the dipole moment μ =2.42±0.3 D, and other properties. The N2O− molecular ion in the X 2A′ state is found to have a compact electronic wavefunction—one with very little diffuse character. The MCSCF/CI bending potential energy curve from 70° to 180° for the X 1Σ+(1 1A′) state of N2O as well as the bending curve for the X 2A′ state of N2O− are also reported. The dissociation energy D (N2–O−) =0.43±0.1 eV and, thus, the adiabatic electron affinity E.A.(N2O) =0.22±0.1 eV and the dissociation energy D (N–NO−) =5.1±0.1 eV a...