APPLICATION OF BASIS SET SUPERPOSITION ERROR TO ABINITIO CALCULATION OF WATER DIMER - REPLY

被引：25

作者：

DANNENBERG, JJ ^{[1
]}

MEZEI, M ^{[1
]}

机构：

[1] CUNY HUNTER COLL,GRAD SCH,NEW YORK,NY 10021

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 16期

关键词：

D O I：

10.1021/j100169a059

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：6396 / 6398

页数：3

共 7 条

[1] 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

[2] AN AM1 AND ABINITIO MOLECULAR-ORBITAL STUDY OF WATER DIMER [J].

DANNENBERG, JJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (24) :6869-6871

[3] EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2 [J].

FRISCH, MJ ;

DELBENE, JE ;

BINKLEY, JS ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2279-2289

[4] AN EVALUATION OF WATER WATER ANALYTICAL POTENTIALS IN THE REGION OF LOW-ENERGY TRIFURCATED STRUCTURES [J].

MEZEI, M ;

DANNENBERG, JJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (21) :5860-5861

[5] SYSTEMATIC STUDY OF BASIS SET SUPERPOSITION ERRORS IN THE CALCULATED INTERACTION ENERGY OF 2 HF MOLECULES [J].

SCHWENKE, DW ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (05) :2418-2426

[6] TRANSITION STRUCTURES FOR THE INTERCHANGE OF HYDROGEN-ATOMS WITHIN THE WATER DIMER [J].

SMITH, BJ ;

SWANTON, DJ ;

POPLE, JA ;

SCHAEFER, HF ;

RADOM, L .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (02) :1240-1247

[7] A THEORETICAL-STUDY OF THE WATER DIMER INTERACTION [J].

SZALEWICZ, K ;

COLE, SJ ;

KOLOS, W ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) :3662-3673

← 1 →