MOLECULAR-STRUCTURE AND VIBRATIONAL-SPECTRA OF DITHIONITE ION BY ABINITIO CALCULATIONS

被引：9

作者：

LESZCZYNSKI, J ^{[1
]}

ZERNER, MC ^{[1
]}

机构：

[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA

来源：

CHEMICAL PHYSICS LETTERS | 1989年 / 159卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(89)87398-1

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：143 / 147

页数：5

共 22 条

[11] AN APPROXIMATE HESSIAN FOR MOLECULAR-GEOMETRY OPTIMIZATION [J].

HEAD, JD ;

ZERNER, MC .

CHEMICAL PHYSICS LETTERS, 1986, 131 (4-5) :359-366

[12] A BROYDEN-FLETCHER-GOLDFARB-SHANNO OPTIMIZATION PROCEDURE FOR MOLECULAR GEOMETRIES [J].

HEAD, JD ;

ZERNER, MC .

CHEMICAL PHYSICS LETTERS, 1985, 122 (03) :264-270

[13]

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

[14] IMPROVEMENT OF POLARIZED DOUBLE-ZETA BASIS-SETS FOR MOLECULAR-INTERACTIONS - COMPLEXES OF NH3, OH2, AND FH WITH H+ AND LI+ [J].

LATAJKA, Z ;

SCHEINER, S .

CHEMICAL PHYSICS LETTERS, 1984, 105 (04) :435-439

[15]

LESCZYNSKI J, IN PRESS

[16]

Mayer I., 1981, J MOL STRUC-THEOCHEM, V149, P81

[17] THE STRUCTURE OF THE DITHIONITE ION [J].

PETER, L ;

MEYER, B .

JOURNAL OF MOLECULAR STRUCTURE, 1982, 95 (NOV) :131-139

[18]

Pople J, 1970, APPROXIMATE MOL ORBI

[19]

POPLE JA, 1981, INT J QUANTUM CHEM, P269

[20]

SCHLEGEL HB, 1982, J COMPUT CHEM, V3, P314

← 1 2 3 →