THEORETICAL DETERMINATION OF THE TORSION-WAGGING STRUCTURE OF THE S1[-S0 ELECTRONIC-SPECTRUM OF ACETALDEHYDE

被引:18
作者
MUNOZCARO, C [1 ]
NINO, A [1 ]
MOULE, DC [1 ]
机构
[1] BROCK UNIV,DEPT CHEM,ST CATHARINES L2S 3A1,ONTARIO,CANADA
关键词
D O I
10.1016/0301-0104(94)00152-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The molecular structure and the potential energy hypersurfaces of acetaldehyde for the S0 state were determined by CISD/RHF/4-31G** ab initio molecular orbital calculations and CISDT/ROHF/4-31G** for the S1 state. The torsional-wagging energy levels were evaluated by the variational method using free rotor basis functions expressed as symmetrized double Fourier expansions. The relative strengths of the Herzberg-Teller vibronically induced transitions and the direct Franck-Condon electronically allowed transitions were calculated from the transition dipole moments. The torsional-wagging spectrum simulate from the two-dimensional calculation was compared to the S1 <-- S0, n --> pi* jet-cooled fluorescence excitation spectrum.
引用
收藏
页码:221 / 231
页数:11
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