RESONANCE RAMAN-SPECTRA AND EXCITATION PROFILES OF (Z)-1,3,5-HEXATRIENE VAPOR

被引:22
作者
AMSTRUP, B
LANGKILDE, FW
BAJDOR, K
WILBRANDT, R
机构
[1] RISO NATL LAB, DEPT ENVIRONM SCI & TECHNOL, DK-4000 ROSKILDE, DENMARK
[2] TECH UNIV DENMARK, DEPT CHEM PHYS, DK-2800 LYNGBY, DENMARK
[3] ROYAL DANISH SCH PHARM, DEPT GEN CHEM, DK-2100 COPENHAGEN, DENMARK
关键词
D O I
10.1021/j100191a014
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
UV resonance and preresonance Raman spectra of (Z)-1,3,5-hexatriene vapor in resonance with the 1 1A1 --> 1 B-1(1) transition, using 11 excitation wavelengths in the region 262-232 nm, are reported. The resulting excitation spectra for the observed fundamental vibrational modes, overtones, and combinations are presented. The spectra are interpreted on the basis of theoretical calculations using the time-dependent wave-packet propagation formalism. A best fit for the absorption spectrum and resonance Raman excitation profiles is calculated by parametrizing a model for the excited-state potential energy surface. Temperature effects and Duschinsky mixing are included in the model. The potential energy surface of the 1 B-1(1) excited singlet state is found to have a local minimum at the planar Z geometry.
引用
收藏
页码:4794 / 4801
页数:8
相关论文
共 82 条