AN EMPIRICAL POTENTIAL FOR THE O-H...O HYDROGEN-BOND .1. COMPARISON WITH ABINITIO MOLECULAR-ORBITAL RESULTS

被引:23
作者
TAYLOR, R
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D O I
10.1016/0022-2860(81)85128-9
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 ;
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页码:311 / 325
页数:15
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共 23 条
[1]   CONFORMATIONAL-ANALYSIS .118. APPLICATION OF MOLECULAR-MECHANICS METHOD TO ALCOHOLS AND ETHERS [J].
ALLINGER, NL ;
CHUNG, DY .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (22) :6798-6803
[2]   A SURVEY OF O-H ... O HYDROGEN-BOND GEOMETRIES DETERMINED BY NEUTRON-DIFFRACTION [J].
CECCARELLI, C ;
JEFFREY, GA ;
TAYLOR, R .
JOURNAL OF MOLECULAR STRUCTURE, 1981, 70 (JAN) :255-271
[3]   STUDIES OF MOLECULAR ASSOCIATION IN H2O AND D2O VAPORS BY MEASUREMENT OF THERMAL-CONDUCTIVITY [J].
CURTISS, LA ;
FRURIP, DJ ;
BLANDER, M .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (06) :2703-2711
[4]   THEORY OF MOLECULAR INTERACTIONS .1. MOLECULAR ORBITAL STUDIES OF WATER POLYMERS USING A MINIMAL SLATER-TYPE BASIS [J].
DELBENE, J ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (09) :4858-+
[5]   THEORY OF MOLECULAR-INTERACTIONS .3. COMPARISON OF STUDIES OF H2O POLYMERS USING DIFFERENT MOLECULAR-ORBITAL BASIS SETS [J].
DELBENE, JE ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (09) :3605-3608
[6]   SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J].
DIERCKSEN, GHF ;
KRAEMER, WP ;
ROOS, BO .
THEORETICA CHIMICA ACTA, 1975, 36 (04) :249-274
[7]   STRUCTURE OF WATER DIMER FROM MOLECULAR-BEAM ELECTRIC RESONANCE SPECTROSCOPY [J].
DYKE, TR ;
MACK, KM ;
MUENTER, JS .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (02) :498-510
[8]   ELECTRIC DIPOLE-MOMENTS OF LOW J STATES OF H2O AND D2O [J].
DYKE, TR ;
MUENTER, JS .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (06) :3125-3127
[9]   ENERGY FUNCTIONS FOR PEPTIDES AND PROTEINS .1. DERIVATION OF A CONSISTENT FORCE-FIELD INCLUDING HYDROGEN-BOND FROM AMIDE CRYSTALS [J].
HAGLER, AT ;
HULER, E ;
LIFSON, S .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (17) :5319-5327
[10]  
HOPFINGER AJ, 1973, CONFORMATIONAL PROPE, P99