AN ABINITIO HARTREE-FOCK STUDY OF THE ZWITTERION OF SULFAMIC ACID, +H3NSO3-

被引：36

作者：

HICKLING, SJ

WOOLLEY, RG

机构：

[1] Department of Chemistry and Physics, Nottingham Polytechnic, Nottingham, NG11 8NS, Clifton Lane

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)87047-U

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 molecular geometry and vibrational frequencies of the zwitterion of sulphamic acid, H3N-SO3, are studied at the SCF level with various basis sets: STO-3G, 3-21G*, 6-31G, 6-31G**. Reasonable agreement with solid-state experimental data is found with basis sets containing polarization functions: the description of the NS bond requires further investigation since the solid-state bond length is 1.76 Å as compared to our calculated value of 1.95 Å (6-31G** basis). © 1990.

引用

页码：43 / 48

页数：6

共 19 条

[1] GEOMETRIES, HARMONIC FREQUENCIES AND INFRARED AND RAMAN INTENSITIES FOR H2O, NH3 AND CH4
AMOS, RD
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 : 1595 - 1607
[2] EXPERIMENTAL CHARGE-DENSITY IN SULFUR-CONTAINING MOLECULES - STUDY OF DEFORMATION ELECTRON-DENSITY IN SULFAMIC ACID AT 78-K BY X-RAY AND NEUTRON-DIFFRACTION
BATS, JW
COPPENS, P
KOETZLE, TF
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1977, 33 (JAN15): : 37 - 45
[3] REFINEMENT OF SULFAMIC ACID
CAMERON, AF
DUNCANSON, FD
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1976, 32 (MAY15): : 1563 - 1564
[4] THE ROLE OF D-FUNCTIONS IN ABINITIO CALCULATIONS .1. THE DEFORMATION DENSITIES OF H3NSO3 AND SO3-
CRUICKSHANK, DWJ
EISENSTEIN, M
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1985, 130 (1-2) : 143 - 156
[5] AMMONIA-SULFUR TRIOXIDE INTERACTION - ABINITIO STUDY
DOUGLAS, JE
KENYON, GL
KOLLMAN, PA
[J]. CHEMICAL PHYSICS LETTERS, 1978, 57 (04) : 553 - 556
[6] FRISCH MJ, 1986, GAUSSIAN 86
[7] GREENWOOD NN, 1984, CHEM ELEMENTS, pCH15
[8] ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES
HANDY, NC
GAW, JF
SIMANDIRAS, ED
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 : 1577 - 1593
[9] KALIANNAN P, 1987, CURRENT SCI, V54, P1174
[10] KALIANNAN P, 1983, J MOL STRUC-THEOCHEM, V105, P359

← 1 2 →