Dipole moments and polarizabilities in excited singlet states and the generalized Hellmann-Feynman theorem

被引：15

作者：

Schweig, A. ^{[1
]}

机构：

[1] Phys Chem Inst Univ, Marburg, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 07期

关键词：

D O I：

10.1016/0009-2614(69)85058-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：

A simple method for calculating dipole moments and polarizabilities in low lying excited singlet states of conjugated systems is considered. For simplicity, only singly-excited configurations are used to approximate the excited states. These wavefunctions. however, do not fulfil the generalized Hellmann-Feynman theorem. Nevertheless. it is shown that the dipole moments so obtained agree very well with the measured values. So it may be hoped that the corresponding values of the polarizabilities are reasonable, too.

引用

页码：542 / 545

页数：4

共 20 条

[1] THE INDUCTIVE EFFECT IN THE ANILINIUM ION [J].

BISHOP, DM ;

CRAIG, DP .

MOLECULAR PHYSICS, 1963, 6 (02) :139-151

[2]

BROWN RD, 1963, TETRAHEDRON S2, V19, P337

[3]

CHANDRA K, 1965, J CHEM SOC, P2210

[4]

CHUNG ALH, 1964, MOLECULAR ORBITALS C, P395

[5]

HALL GG, 1963, MATRICES TENSORS, P99

[6]

HALL GG, 1961, PHILOS MAG, V8, P249

[7]

HURLEY AC, 1964, MOLECULAR ORBITALS C, P161

[8] Theoretical treatment of solvent effects on the electronic spectra of polar organic dye molecules [J].

Kuhn, H. ;

Schweig, A. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (06) :255-258

[9]

KUHN H, 1955, CHIMIA, V9, P237

[10]

MARTIN H, 1963, TETRAHEDRON S2, V19, P243

← 1 2 →