EFFECT OF BASIS-SET SUPERPOSITION ON THE ATOMIC CHARGES AND VALENCIES IN HYDROGEN-BONDED AND LITHIUM-BONDED COMPLEXES

被引：2

作者：

BEHERA, L ^{[1
]}

KAR, T ^{[1
]}

SANNIGRAHI, AB ^{[1
]}

机构：

[1] INDIAN INST TECHNOL,DEPT CHEM,KHARAGPUR 721302,W BENGAL,INDIA

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 172卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)80144-3

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：

The effect of basis-set superposition on the MPA (Mulliken population analysis) and LPA (Löwdin population analysis) atomic charges and valencies has been studied for some H- and Li-bonded complexes using three standard basis sets and applying counterpoise (CP) and polarization counterpoise (PCP) correction methods. It has been observed that both MPA and LPA values change appreciably after CP correction. However, these changes are not always in conformity with our chemical intuition, and do not generally follow any definite trend with respect to the extension of basis sets. The PCP-corrected values do not differ significantly from the uncorrected ones. © 1990.

引用

页码：487 / 493

页数：7

共 26 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2]

BEHERA L, IN PRES J MOL STRUCT

[3] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[4] ABOUT THE OVERESTIMATION OF THE BASIS SET SUPERPOSITION ERROR ON INTERACTION ENERGY CALCULATIONS FOR VAN DER WAALS SYSTEMS [J].

DELVALLE, FJO ;

TOLOSA, S ;

ESPERILLA, JJ ;

OJALVO, EA ;

REQUENA, A .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (09) :5077-5080

[5]

DELVALLE FJO, 1985, J MOL STRUCT THEOCHE, V120, P277

[6] INTERMOLECULAR INTERACTIONS BETWEEN MEDIUM-SIZED SYSTEMS - NONEMPIRICAL AND EMPIRICAL CALCULATIONS OF INTERACTION ENERGIES - SUCCESSES AND FAILURES [J].

HOBZA, P ;

ZAHRADNIK, R .

CHEMICAL REVIEWS, 1988, 88 (06) :871-897

[7] APPLICATION OF FUNCTIONAL BOYS BERNARDI COUNTERPOISE METHOD TO MOLECULAR POTENTIAL SURFACES [J].

JOHANSSON, A ;

KOLLMAN, P ;

ROTHENBERG, S .

THEORETICA CHIMICA ACTA, 1973, 29 (02) :167-172

[8] EFFECT OF A GENERAL NONSINGULAR TRANSFORMATION OF THE AO BASIS SET ON MO CALCULATIONS OF VALENCY [J].

KAR, T ;

BEHERA, L ;

SANNIGRAHI, AB .

CHEMICAL PHYSICS LETTERS, 1989, 163 (2-3) :157-164

[9] THE REMARKABLY INVARIANT INTERACTION ENERGIES OF LITHIUM 1ST-ROW COMPOUNDS WITH WATER AND WITH AMMONIA [J].

KAUFMANN, E ;

TIDOR, B ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (03) :334-344

[10] HE-HE INTERACTION IN SCF-MO APPROXIMATION [J].

KESTNER, NR .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) :252-&

← 1 2 3 →