FNO(2) - IMPROVING CALCULATED STRUCTURES AT THE 2ND-ORDER MOLLER-PLESSET LEVEL OF THEORY

被引：3

作者：

DIBBLE, TS

FRANCISCO, JS

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 215卷 / 05期

关键词：

D O I：

10.1016/0009-2614(93)85697-M

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：

In a recent study of FNO2, it was found that the second-order Moller-Plesset (MP2) level of theory significantly overestimated the N-F bond length, the geometrical parameter most sensitive to the effects of basis set and electron correlation. We obtain more accurate structures using Pople split-valence rather than Dunning-Huzinaga basis sets, a result explained by the compactness of the Pople basis sets. However, the use of Pople basis sets does not overcome the deficiencies of the MP2 method for determining the structure and force field of FNO2.

引用

页码：423 / 426

页数：4

共 29 条

[1] INFRARED SPECTRA OF ISOTOPIC NITRYL HALIDES [J].

BERNITT, DL ;

MILLER, RH ;

HISATSUN.IC .

SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1967, A 23 (02) :237-&

[2] MICROWAVE SPECTRUM AND STRUCTURE OF NITROSYL FLUORIDE [J].

BUCKTON, KS ;

LEGON, AC ;

MILLEN, DJ .

TRANSACTIONS OF THE FARADAY SOCIETY, 1969, 65 (560P) :1975-&

[3] DETERMINATION OF THE CUBIC FORCE-FIELD OF NITROSYL FLUORIDE BY VIBRATION-ROTATION ALPHA-CONSTANTS AND SEXTIC CENTRIFUGAL-DISTORTION CONSTANTS [J].

CAZZOLI, G ;

ESPOSTI, CD ;

FAVERO, PG ;

PALMIERI, P .

NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS, 1984, 3 (04) :627-644

[4] ABINITIO MOLECULAR-ORBITAL CALCULATION AND SEMIEMPIRICAL ANALYSIS OF THE VIBRATIONAL FREQUENCIES AND FORCE-CONSTANTS OF ONF AND FON [J].