REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL
REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL
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DOI：
10.1002/jcc.540020312
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发表时间：
1981-01-01
影响因子：
3
通讯作者：
WILLIAMS, DE
中科院分区：
文献类型：
--
作者：
COX, SR;WILLIAMS, DE
根据STO-3G、6- 31 G和6- 31 G ** SCF-MO波函数计算氟化氢、水、氨、甲烷、乙炔、乙烯、二氧化碳、甲醛、甲醇、甲酰胺、甲酸、乙腈、乙硼烷和碳酸根离子的静电势和Mulliken净原子电荷。在每种情况下，优化的净原子电荷（电位衍生电荷）也通过拟合直接从包封分子的货车范德华表面外的壳中的波函数计算的静电势获得。从电位导出的电荷分布计算的静电势，然后与定义的量子力学静电势和静电势的Mulliken电荷分布进行比较。
Electrostatic potentials and Mulliken net atomic charges were calculated from STO-3G, 6-31G, and 6-31G** SCF-MO wavefunctions for hydrogen fluoride, water, ammonia, methane, acetylene, ethylene, carbon dioxide, formaldehyde, methanol, formamide, formic acid, acetonitrile, diborane, and carbonate ion. In each case optimized net atomic charges (potential-derived charges) were also obtained by fitting the electrostatic potentials calculated directly from the wavefunctions in a shell enveloping the molecules outside of their van der Waals surfaces. The electrostatic potentials calculated from the potential-derived charge distributions were then compared with the defined quantum mechanical electrostatic potentials and with the electrostatic potentials of the Mulliken charge distributions.