ENERGY DIFFERENCE BETWEEN THE CLASSICAL AND THE NONCLASSICAL 2-NORBORNYL CATION IN SOLUTION - A COMBINED AB-INITIO MONTE-CARLO AQUEOUS-SOLUTION STUDY

被引：49

作者：

SCHREINER, PR

SEVERANCE, DL

JORGENSEN, WL

SCHLEYER, PV

SCHAEFER, HF

机构：

[1] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

[2] YALE UNIV,DEPT CHEM,NEW HAVEN,CT 06520

[3] UNIV ERLANGEN NURNBERG,CTR COMP CHEM,INST ORGAN CHEM,D-91054 ERLANGEN,GERMANY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 117卷 / 09期

关键词：

D O I：

10.1021/ja00114a037

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：2663 / 2664

页数：2

共 20 条

[1]

Allen MP., 1987, COMPUTER SIMULATION, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] FREE-ENERGY VIA MOLECULAR SIMULATION - APPLICATIONS TO CHEMICAL AND BIOMOLECULAR SYSTEMS [J].

BEVERIDGE, DL ;

DICAPUA, FM .

ANNUAL REVIEW OF BIOPHYSICS AND BIOPHYSICAL CHEMISTRY, 1989, 18 :431-492

[3] DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].

BRENEMAN, CM ;

WIBERG, KB .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373

[4]

Brown H. C, 1977, NONCLASSICAL ION PRO

[5] APPLICATION OF SYSTEMATIC SEQUENCES OF WAVE-FUNCTIONS TO THE WATER DIMER [J].

FELLER, D .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (08) :6104-6114

[6]

Foresman J. B., 1993, EXPLORING CHEM ELECT

[7]

Frisch M. J, 1992, GAUSSIAN 92

[8]

Hehre W.J., 1986, AB INITIO MOL ORBITA

[9] COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].

JORGENSEN, WL ;

CHANDRASEKHAR, J ;

MADURA, JD ;

IMPEY, RW ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935

[10] AROMATIC AROMATIC INTERACTIONS - FREE-ENERGY PROFILES FOR THE BENZENE DIMER IN WATER, CHLOROFORM, AND LIQUID BENZENE [J].

JORGENSEN, WL ;

SEVERANCE, DL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (12) :4768-4774

← 1 2 →