Semiexperimental equilibrium structure for cis, trans -1,4- difluorobutadiene by the mixed estimation method

Demaison J.F.; Craig N.C.

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Semiexperimental equilibrium structure for cis, trans -1,4- difluorobutadiene by the mixed estimation method

机译：混合估算法研究顺式，反式-1,4-二氟丁二烯的半实验平衡结构

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The available experimental rotational constants of cis,trans-1,4- difluorobutadiene do not permit a determination of a complete structure. However, this problem, rather frequent in finding structures, may be solved by the mixed estimation method. The experimental ground state rotational constants are corrected for the rovibrational contribution calculated from an ab initio force field. These semiexperimental data are supplemented by structural parameters from ab initio calculations and a weighted least-squares fit allows us to obtain a reasonable structure. The accuracy of the fitted parameters is checked by optimizing a structure at the coupled cluster level. A good agreement is found between the two methods, validating our procedure.

机译：顺式，反式-1,4-二氟丁二烯的可用实验旋转常数无法确定完整的结构。但是，可以通过混合估计方法解决在查找结构中相当频繁的问题。根据从头算力场计算得出的旋转贡献对实验基态旋转常数进行校正。这些半实验数据由从头算起的结构参数进行了补充，加权最小二乘拟合使我们能够获得一个合理的结构。通过在耦合簇级别优化结构来检查拟合参数的准确性。两种方法之间找到了很好的协议，验证了我们的程序。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第27期|共6页
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Demaison J.F.; Craig N.C.;
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1. Semiexperimental Equilibrium Structures for cis,cis- and trans,trans- 1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers [J] . Jean Demaison, Attila G. Csa?sza?r, Peter Groner, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第49期

机译：混合估计法和顺式异构体确定相对能量的顺式，顺式和反式，反式，反式，反式1,4-二氟丁二烯半实验平衡结构
2. Semiexperimental equilibrium structure for cis, trans -1,4- difluorobutadiene by the mixed estimation method [J] . Demaison J.F., Craig N.C. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第27期

机译：混合估算法研究顺式，反式-1,4-二氟丁二烯的半实验平衡结构
3. Semiexperimental equilibrium structure for cis, trans -1,4- difluorobutadiene by the mixed estimation method [J] . Demaison J.F., Craig N.C. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第27期

机译：混合估算法研究顺式，反式-1,4-二氟丁二烯的半实验平衡结构
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机译：初始提交：顺式和反式-1,4-二氯丁烯-2-（1.43％顺式-1,4-DCB 97.17％反式-1,4-DCB）在大鼠中的急性吸入毒性，附信为10/15 / 1992年

Semiexperimental equilibrium structure for cis, trans -1,4- difluorobutadiene by the mixed estimation method

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