A TEST PARTICLE MODEL POTENTIAL FOR FORMAMIDE AND MOLECULAR-DYNAMICS SIMULATIONS OF THE LIQUID

被引：95

作者：

SAGARIK, KP ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 09期

关键词：

D O I：

10.1063/1.452630

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：5117 / 5126

页数：10

共 47 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] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].

AHLRICHS, R ;

BOHM, HJ ;

EHRHARDT, C ;

SCHARF, P ;

SCHIFFER, H ;

LISCHKA, H ;

SCHINDLER, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208

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

AHLRICHS, R ;

BRODE, S .

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

[5]

AHLRICHS R, 1987, AB INITIO METHODS QU, V1, P501

[6]

BACON GG, 1963, NEUTRON DIFFRACTION

[7]

BERGER WB, 1970, TECHNIQUES CHEM, V2

[8] A STUDY OF SHORT-RANGE REPULSIONS [J].

BOHM, HJ ;

AHLRICHS, R .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (04) :2028-2034

[9] MOLECULAR-DYNAMICS SIMULATION OF LIQUID CH3F, CHF3, CH3CL, CH3CN, CO2 AND CS2 WITH NEW PAIR POTENTIALS [J].

BOHM, HJ ;

MEISSNER, C ;

AHLRICHS, R .

MOLECULAR PHYSICS, 1984, 53 (03) :651-672

[10] INTERMOLECULAR POTENTIALS FOR CH4, CH3F, CHF3, CH3CL, CH2CL2, CH3CN AND CO2 [J].

BOHM, HJ ;

AHLRICHS, R ;

SCHARF, P ;

SCHIFFER, H .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (03) :1389-1395

← 1 2 3 4 5 →