### Abstract

Dicyanogen, NCCN, is generated for spectroscopic investigations on-line from rubeanic acid, mercury(II) cyanide, and cyanogen iodide and studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies, as well as ab initio calculations. From spectroscopic data, the interaction between NCCN and He*(2^{3}S) atoms is deduced. The interaction potential for the similarly interacting NCCN-Li(2^{2}S) system is obtained from ab initio calculations at the CCSD/6-311++G** level. Experimental and calculated results show that the interaction potential is anisotropic around NCCN, is the most attractive in the nitrogen lone electron pair region, and gradually changes into repulsive as the N-C-He*(or Li) angle opens up to 90°. An unusual collision energy dependences of the partial ionization cross sections are observed, which is interpreted by the unusual interaction potential. For assisting experimental data and studying collision dynamics, classical trajectory calculations are performed for the Penning ionization of the NCCN-He*(2^{3}S) system. The spectroscopic investigations predict the existence of thermodynamically stable MLi radicals, and the structure and stability of NCCNLi isomers are calculated at the QCISD/6-311++G** level.

Original language | English |
---|---|

Pages (from-to) | 7170-7178 |

Number of pages | 9 |

Journal | Journal of Physical Chemistry A |

Volume | 103 |

Issue number | 36 |

Publication status | Published - Sep 9 1999 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry A*,

*103*(36), 7170-7178.

**Penning Ionization of NCCN by Experiment and Theory : A Two-Dimensional Penning lonization Electron Spectroscopic and Quantum Chemical Study.** / Pasinszki, T.; Kishimoto, Naoki; Ogawa, Tetsuji; Ohno, Koichi.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry A*, vol. 103, no. 36, pp. 7170-7178.

}

TY - JOUR

T1 - Penning Ionization of NCCN by Experiment and Theory

T2 - A Two-Dimensional Penning lonization Electron Spectroscopic and Quantum Chemical Study

AU - Pasinszki, T.

AU - Kishimoto, Naoki

AU - Ogawa, Tetsuji

AU - Ohno, Koichi

PY - 1999/9/9

Y1 - 1999/9/9

N2 - Dicyanogen, NCCN, is generated for spectroscopic investigations on-line from rubeanic acid, mercury(II) cyanide, and cyanogen iodide and studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies, as well as ab initio calculations. From spectroscopic data, the interaction between NCCN and He*(23S) atoms is deduced. The interaction potential for the similarly interacting NCCN-Li(22S) system is obtained from ab initio calculations at the CCSD/6-311++G** level. Experimental and calculated results show that the interaction potential is anisotropic around NCCN, is the most attractive in the nitrogen lone electron pair region, and gradually changes into repulsive as the N-C-He*(or Li) angle opens up to 90°. An unusual collision energy dependences of the partial ionization cross sections are observed, which is interpreted by the unusual interaction potential. For assisting experimental data and studying collision dynamics, classical trajectory calculations are performed for the Penning ionization of the NCCN-He*(23S) system. The spectroscopic investigations predict the existence of thermodynamically stable MLi radicals, and the structure and stability of NCCNLi isomers are calculated at the QCISD/6-311++G** level.

AB - Dicyanogen, NCCN, is generated for spectroscopic investigations on-line from rubeanic acid, mercury(II) cyanide, and cyanogen iodide and studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies, as well as ab initio calculations. From spectroscopic data, the interaction between NCCN and He*(23S) atoms is deduced. The interaction potential for the similarly interacting NCCN-Li(22S) system is obtained from ab initio calculations at the CCSD/6-311++G** level. Experimental and calculated results show that the interaction potential is anisotropic around NCCN, is the most attractive in the nitrogen lone electron pair region, and gradually changes into repulsive as the N-C-He*(or Li) angle opens up to 90°. An unusual collision energy dependences of the partial ionization cross sections are observed, which is interpreted by the unusual interaction potential. For assisting experimental data and studying collision dynamics, classical trajectory calculations are performed for the Penning ionization of the NCCN-He*(23S) system. The spectroscopic investigations predict the existence of thermodynamically stable MLi radicals, and the structure and stability of NCCNLi isomers are calculated at the QCISD/6-311++G** level.

UR - http://www.scopus.com/inward/record.url?scp=0038062042&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0038062042&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0038062042

VL - 103

SP - 7170

EP - 7178

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 36

ER -