MOLECULAR-DYNAMICS SIMULATIONS OF LIQUID CHC1F2 WITH A TEST-PARTICLE MODEL POTENTIAL

被引：22

作者：

SAGARIK, KP ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE,LEHRSTUHL THEORET CHEM,D-7500 KARLSRUHE,FED REP GER

来源：

CHEMICAL PHYSICS LETTERS | 1986年 / 131卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(86)80520-6

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：

引用

页码：74 / 81

页数：8

共 26 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2] INTERMOLECULAR FORCES IN SIMPLE SYSTEMS [J].

AHLRICHS, R ;

PENCO, R ;

SCOLES, G .

CHEMICAL PHYSICS, 1977, 19 (02) :119-130

[3] A NEW RIGID MOTION ALGORITHM FOR MD SIMULATIONS [J].

AHLRICHS, R ;

BRODE, S .

COMPUTER PHYSICS COMMUNICATIONS, 1986, 42 (01) :59-64

[4]

[Anonymous], 1980, VIRIAL COEFFICIENTS

[5] DYNAMIC POLARIZATION OF H-1 AND F-19 IN CFCL3 AND CFCL2H [J].

BATES, RD .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (04) :1759-1761

[6] MOLECULAR CONSTANTS OF CHLORODIFLUOROMETHANE FROM MICROWAVE SPECTRUM ANALYSIS [J].

BEESON, EL ;

WEATHERLY, TL ;

WILLIAMS, Q .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (12) :2926-&

[7]

BOEHM HJ, 1985, MOL PHYS, V65, P375

[8]

BOEHM HJ, 1982, J CHEM PHYS, V77, P2028

[9]

BOEHM HJ, 1984, J CHEM PHYS, V81, P1389

[10]

BOEHM HJ, 1984, MOL PHYS, V53, P651

← 1 2 3 →