COMPUTER EXPERIMENTS ON AQUEOUS-SOLUTION .1. MONTE-CARLO CALCULATION ON THE HYDRATION OF METHANOL IN AN INFINITELY DILUTE AQUEOUS-SOLUTION WITH A NEW WATER-METHANOL PAIR POTENTIAL

被引:89
作者
OKAZAKI, S [1 ]
NAKANISHI, K [1 ]
TOUHARA, H [1 ]
机构
[1] KYOTO UNIV, DEPT IND CHEM, SAKYO KU, KYOTO 606, JAPAN
关键词
D O I
10.1063/1.444525
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
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页码:454 / 469
页数:16
相关论文
共 44 条
[1]   ABINITIO CALCULATIONS AS A SOURCE OF INTERMOLECULAR POTENTIAL FUNCTIONS - ETHANOL-WATER WITH A MINIMAL BASIS SET [J].
ALAGONA, G ;
TANI, A .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3980-3988
[2]   SOME PRELIMINARY-RESULTS FROM A MONTE-CARLO STUDY OF A DILUTE AQUEOUS-SOLUTION OF ETHANOL [J].
ALAGONA, G ;
TANI, A .
CHEMICAL PHYSICS LETTERS, 1982, 87 (04) :337-343
[3]   STRUCTURE OF A DILUTE AQUEOUS-SOLUTION OF ARGON - MONTE-CARLO SIMULATION [J].
ALAGONA, G ;
TANI, A .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :580-588
[4]  
[Anonymous], LIQUIDS LIQUID MIXTU
[5]  
Ben-Naim A., 1974, WATER AQUEOUS SOLUTI
[6]   METHANE IN AQUEOUS-SOLUTION AT 300-DEGREES-K [J].
BOLIS, G ;
CLEMENTI, E .
CHEMICAL PHYSICS LETTERS, 1981, 82 (01) :147-152
[7]   A THEORETICAL-STUDY ON THE WATER-STRUCTURE FOR NUCLEIC-ACIDS BASES AND BASE-PAIRS IN SOLUTION AT T=300-K [J].
CLEMENTI, E ;
CORONGIU, G .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (07) :3979-3992
[8]   SOLVATION AND HYDROPHOBIC INTERACTION OF NONPOLAR MOLECULES IN WATER IN APPROXIMATION OF INTERATOMIC POTENTIALS - MONTE-CARLO METHOD [J].
DASHEVSKY, VG ;
SARKISOV, GN .
MOLECULAR PHYSICS, 1974, 27 (05) :1271-1290
[9]  
DELBENE JE, 1971, J CHEM PHYS, V55, P4633, DOI 10.1063/1.1676800
[10]  
EISENBERG D, 1973, WATER COMPREHENSIVE, V2