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MOLECULAR MODELING UREA-FORMALDEHYDE AND MELAMINE-FORMALDEHYDE RESINS .1. A FORCE-FIELD FOR UREA AND MELAMINE
被引：103
作者：
MEIER, RJ
MAPLE, JR
HWANG, MJ
HAGLER, AT
机构：
[1] BIOSYM TECHNOL INC,SAN DIEGO,CA 92121
[2] DSM RES & PATENTS,6160 MD GELEEN,NETHERLANDS
关键词：
D O I：
10.1021/j100015a030
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：
A new methodology for the rapid and efficient derivation of a class II energy surface of a molecule has been demonstrated. It is shown that, where there is no existing adequate force field and insufficient experimental data from which to derive one, the method can be used to obtain a reliable representation of the energy surface. The resulting force field has been used to achieve the objective of interpreting the vibrational spectrum of melamine.
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页码：5445 / 5456
页数：12
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