ON ITERATIVE CALCULATION OF GEOMETRY OF MOLECULES

被引：8

作者：

FREEMAN, JM

机构：

[1] Department of Chemistry and Applied Chemistry, University of Salford, Salford 5, England

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1969年 / 30卷 / 01期

关键词：

D O I：

10.1016/0022-2852(69)90234-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

A method is described whereby the Cartesian coordinates of a set of points, or the direction consines of the lines joining the points, can be calculated by an iterative method from any information which is sufficient to define the system. The method is particularly suitable for the calculation of G matrices in vibrational analysis, for which a program in KDF-9 Algol has been written. © 1969.

引用

页码：51 / &

共 8 条

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COREY, EJ ;

SNEEN, RA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (09) :2505-2508

[2]

FREEMAN JM, 1967, J MOL STRUCT, V1, P172

[3]

FREEMAN JM, 1967, SPECTROCHIM ACTA A, V23, P1463

[4]

GRIBOV LA, 1964, INTENSITY THEORY INF, P22

[5] CALCULATION OF MOLECULAR GEOMETRY BY VECTOR ANALYSIS - APPLICATION TO 6-MEMBERED ALICYCLIC RINGS [J].

HENSHALL, T .

JOURNAL OF CHEMICAL EDUCATION, 1966, 43 (11) :600-&

[6] A NOTE ON HIGH-SPEED COMPUTATION OF ROTATIONAL CONSTANTS AND INTERATOMIC DISTANCES FROM STRUCTURAL PARAMETERS [J].

SCHWENDEMAN, RH .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1961, 6 (03) :301-&

[7] CALCULATION OF CARTESIAN COORDINATES AND THEIR DERIVATIVES FROM INTERNAL MOLECULAR COORDINATES [J].

THOMPSON, HB .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (09) :3407-&

[8]

WILSON EB, 1955, MOLECULAR VIBRATIONS, P58

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