Theoretical Study on the Low-lying Electronic States and Ionization Spectra of Fluorine Nitrate

Chem. J. Chinese Universities

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Theoretical Study on the Low-lying Electronic States and Ionization Spectra of Fluorine Nitrate

WEI Zi-Zhang¹, LI Bu-Tong¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, China

Received:2006-03-31 Revised:1900-01-01 Online:2008-03-10 Published:2008-03-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: Using the complete active space self-consistent field(CASSCF) method with the atomic natural orbital(ANO) basis set, we studied the ground state and low-lying excited states of fluorine nitrate and its cation. The stable geometry of ground state was the planar structure with the C_s symmetry, but the stable structures of excited states were changed to the nonplanar structure. However, the similar change of the cation geometry was not observed. Furthermore, the vertical ionization potential of the fluorine nitrate molecular was studied on the basis of the optimized geometry of the ground state. Taking the dynamic correlation effects into account, we used the second-order perturbation(CASPT2) method to obtain more reliable energies. The assignment of the first two bands is in an excellent agreement with the experimental data and the theoretical results, but in the higher energy region, the different assignments were completed bass of the CASPT2 results.

Key words: Fluorine nitrate, Ionization potential, Excited state, CASSCF, CASPT2

CLC Number:

O641

TrendMD:

WEI Zi-Zhang¹, LI Bu-Tong¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*. Theoretical Study on the Low-lying Electronic States and Ionization Spectra of Fluorine Nitrate[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study on the Low-lying Electronic States and Ionization Spectra of Fluorine Nitrate

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