An accurate quartic force field for formaldehyde

被引:74
作者
Burleigh, DC
McCoy, AB
Sibert, EL
机构
[1] UNIV WISCONSIN,DEPT CHEM,MADISON,WI 53706
[2] UNIV WISCONSIN,INST THEORET CHEM,MADISON,WI 53706
关键词
D O I
10.1063/1.471531
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
An accurate quartic force field for formaldehyde is obtained by refining the ab initio quartic force field of Martin, Lee, and Taylor [J. Mol. Spectrosc. 160, 105 (1993)]. The refinement was achieved by iteratively fitting a subset of the coefficients of a Taylor-series expansion of the potential-energy surface to 138 of the observed transition frequencies, many of which were obtained by Bouwens et al. [J. Chem. Phys. 104, 460 (1994)] using dispersed fluorescence spectroscopy. We fit the vibrational energies (less than or equal to 7600 cm(-1)) for 138 states with an absolute mean deviation of 1.5 cm(-1). (C) 1996 American Institute of Physics.
引用
收藏
页码:480 / 487
页数:8
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