Based on the ab initio/6-31Gcalculation, the potential barrier to internal rotation in mol-ecule HN--BHhas been studed by means of PD/LSF atomic charge model and Buckingham（exp--6-1）energy partition method. The resu...Based on the ab initio/6-31Gcalculation, the potential barrier to internal rotation in mol-ecule HN--BHhas been studed by means of PD/LSF atomic charge model and Buckingham（exp--6-1）energy partition method. The results indicate that the order of the contributions of the componentsto the total energy barrier △E is |△V|（electrostatic） >|△V| （charge transfer）>|△V| （exchangerepulsion）>|△V| （dispersion）. For △Vthere are maxima at θ= 30°and 90°, and a saddle atθ= 60°. There are good linear relationships for the total barrier △E, △Vand △Vwith cos3θrespectively, and the same for the dipole moment from PD/LSF model (μ) and that from abinitio calculation (μ) vs. cos3θ respectively.展开更多
基金the National Natural Science Foundation of China.
文摘Based on the ab initio/6-31Gcalculation, the potential barrier to internal rotation in mol-ecule HN--BHhas been studed by means of PD/LSF atomic charge model and Buckingham（exp--6-1）energy partition method. The results indicate that the order of the contributions of the componentsto the total energy barrier △E is |△V|（electrostatic） >|△V| （charge transfer）>|△V| （exchangerepulsion）>|△V| （dispersion）. For △Vthere are maxima at θ= 30°and 90°, and a saddle atθ= 60°. There are good linear relationships for the total barrier △E, △Vand △Vwith cos3θrespectively, and the same for the dipole moment from PD/LSF model (μ) and that from abinitio calculation (μ) vs. cos3θ respectively.
