VIBRONIC COUPLING AND IR INTENSITIES

被引：17

作者：

MARCONI, G ^{[1
]}

ORLANDI, G ^{[1
]}

MALPEZZI, L ^{[1
]}

机构：

[1] POLITECN MILAN, IST CHIM, I-20133 MILAN, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 61卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)87169-9

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：

A relationship between IR intensities and vibronic coupling integrals has been formulated. A semi-empirical calculation based on the CNDO/S hamiltonian has been performed on the IR intensities of benzene with satisfactory results. © 1979.

引用

页码：545 / 547

页数：3

共 12 条

[1]

BARROW GM, 1962, INTRO MOL SPECTROSCO, P79

[2] CALCULATED DIPOLE-MOMENT FUNCTIONS AND INFRARED INTENSITIES OF HCN AND N2O [J].

BRUNS, RE ;

PERSON, WB .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (04) :1413-+

[3] CNDO CALCULATION OF DIPOLE-MOMENT DERIVATIVES AND INFRARED INTENSITIES OF C6H6 AND C6F6 [J].

BRUNS, RE ;

PERSON, WB .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (01) :324-&

[4] NORMAL COORDINATES - GENERAL THEORY, REDUNDANT COORDINATES, AND GENERAL ANALYSIS USING ELECTRONIC COMPUTERS [J].

GWINN, WD .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :477-&

[5] MEASUREMENT OF ABSOLUTE INFRARED ABSORPTION INTENSITIES IN CRYSTALS [J].

HOLLENBERG, J ;

DOWS, DA .

JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (03) :1061-&

[6] ABSOLUTE INFRARED INTENSITIES IN CRYSTALLINE BENZENE [J].

HOLLENBERG, JL ;

DOWS, DA .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (06) :1300-&

[7] VIBRATIONAL INTENSITIES IN F2CO - SOME CORRECTIONS [J].

MCKEAN, DC ;

BRUNS, RE ;

PERSON, WB ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (06) :2890-&

[8] A SIMPLIFIED VALENCE FORCE FIELD OF AROMATIC HYDROCARBONS-I NORMAL CO-ORDINATE CALCULATIONS FOR C6H6, C6D6, C10H8, C10D8, C14H10 AND C14D10 [J].

NETO, N ;

SCROCCO, M ;

CALIFANO, S .

SPECTROCHIMICA ACTA, 1966, 22 (12) :1981-&

[9] VIBRONIC COUPLING IN PYRAZINE N-PI-STAR TRANSITIONS [J].

ORLANDI, G ;

MARCONI, G .

CHEMICAL PHYSICS LETTERS, 1978, 53 (01) :61-64

[10] EVALUATION OF VIBRONIC COUPLING MATRIX-ELEMENTS [J].

ORLANDI, G .

CHEMICAL PHYSICS LETTERS, 1976, 44 (02) :277-280

← 1 2 →