Ab initio calculations on the (A)over-tilde(1)Pi and (X)over-tilde(1)Sigma(+) states of AlNC and simulation of the AlNC (A)over-tilde (1)Pi-(X)over-tilde(1)Sigma(+) emission spectra

Mok, Daniel K.W., Lee, Edmond P.F., Chau, Foo-Tim and Dyke, John M. (2001) Ab initio calculations on the (A)over-tilde(1)Pi and (X)over-tilde(1)Sigma(+) states of AlNC and simulation of the AlNC (A)over-tilde (1)Pi-(X)over-tilde(1)Sigma(+) emission spectra. Journal of Computational Chemistry, 22 (16), 1896-1906. (doi:10.1002/jcc.1140).

Abstract

Geometry optimization and harmonic vibrational frequencies calculations were carried out on the (A) over tilde (1)Pi and (X) over tilde states of AlNC, employing a variety of ab initio molecular orbital methods, including the SERHF, CIS, MP2, and QCISD methods, with basis sets up to the size of the cc-pVQZ basis set. In addition, single-point energy calculations at the CCSD(T) and CASSCF/MRCI levels were performed to determine the transition energy (T,) between the two electronic states. Franck-Condon calculations were carried out for the (A) over tilde (1)Pi- (X) over tilde (1)Sigma +SVL emission, with the geometry of the ground state being fixed to the available experimental geometry. The best match between the simulated and observed spectra gave the first experimentally derived geometry of the (A) over tilde (1)Pi state (Al-N = 1.785 +/- 0.005 Angstrom and N-C = 1.150 +/- 0.008 Angstrom).

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Contributors

Author: John M. Dyke

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