ON THE INTERPRETATION OF INFRARED INTENSITIES IN PLANAR MOLECULAR-SYSTEMS

被引：28

作者：

DINUR, U

机构：

[1] Department of Chemistry, Ben Gurion University of the Negev, Beer Sheva

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 02期

关键词：

D O I：

10.1016/0009-2614(90)87277-X

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：

An analytical expression for the atomic charge fluxes in planar molecular systems is given in terms of specific second derivatives of the molecular dipole moments. This, together with previously derived expressions for the atomic charges and point dipoles, offers a formal and rigorous basis for the analysis of IR intensities in planar systems in terms of well-defined quantum-mechanical observables (expectation values). The suggested formalism is consistent with the ECCF model. © 1990.

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页码：211 / 216

页数：6

相关论文

共 13 条

[1] PROPERTIES OF ATOMS IN MOLECULES - DIPOLE-MOMENTS AND TRANSFERABILITY OF PROPERTIES [J].

BADER, RFW ;

LAROUCHE, A ;

GATTI, C ;

CARROLL, MT ;

MACDOUGALL, PJ ;

WIBERG, KB .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (02) :1142-1152

[2] EFFECTIVE ATOMIC CHARGE MODEL FOR INFRARED INTENSITIES [J].

DECIUS, JC .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 57 (03) :348-362

[3] DETERMINATION OF ATOMIC POINT CHARGES AND POINT DIPOLES FROM THE CARTESIAN DERIVATIVES OF THE MOLECULAR DIPOLE-MOMENT AND 2ND MOMENTS, AND FROM ENERGY 2ND DERIVATIVES OF PLANAR DIMERS .1. THEORY [J].

DINUR, U ;

HAGLER, AT .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (05) :2949-2959

[4] DETERMINATION OF ATOMIC POINT CHARGES AND POINT DIPOLES FROM THE CARTESIAN DERIVATIVES OF THE MOLECULAR DIPOLE-MOMENT AND 2ND MOMENTS, AND FROM ENERGY 2ND DERIVATIVES OF PLANAR DIMERS .2. APPLICATIONS TO MODEL SYSTEMS [J].

DINUR, U ;

HAGLER, AT .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (05) :2959-2970

[5]

GRIBOV LA, 1963, INTENSITY THEORY INF

[6] LEAST-SQUARES CALCULATIONS OF ELECTRO-OPTICAL PARAMETERS FROM INFRARED INTENSITIES OF CH4 AND C2H6 AND THEIR DEUTERATED DERIVATIVES [J].

GUSSONI, M ;

ABBATE, S ;

ZERBI, G .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3428-3439

[7] FORMATION OF WEAK HYDROGEN-BONDED COMPLEXES AS PREDICTED BY EXPERIMENTAL ATOMIC CHARGES [J].

GUSSONI, M ;

CASTIGLIONI, C ;

ZERBI, G .

CHEMICAL PHYSICS LETTERS, 1983, 99 (02) :101-106

[8] PREDICTION OF INFRARED INTENSITIES OF NORMAL-ALKANES BY ELECTROOPTICAL PARAMETERS [J].

GUSSONI, M ;

ABBATE, S ;

DRAGONI, B ;

ZERBI, G .

JOURNAL OF MOLECULAR STRUCTURE, 1980, 61 (JAN) :355-359

[9] PHYSICAL MEANING OF ELECTROOPTICAL PARAMETERS DERIVED FROM INFRARED INTENSITIES [J].

GUSSONI, M ;

CASTIGLIONI, C ;

ZERBI, G .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (03) :600-604

[10] ATOMIC CHARGES AND CHARGE FLOWS FROM INFRARED INTENSITIES - C-H BONDS [J].

GUSSONI, M ;

JONA, P ;

ZERBI, G .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (11) :6802-6807