RESPONSE THEORY CALCULATIONS OF THE VIBRONICALLY INDUCED (1)A(1G)-(1)B(2U) 2-PHOTON SPECTRUM OF BENZENE

被引：32

作者：

LUO, Y

AGREN, H

KNUTS, S

MINAEV, BF

JORGENSEN, P

机构：

[1] UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN

[2] CHERKASSY ENGN & TECHNOL INST, DEPT CHEM, 257006 CHERKASSY, UKRAINE

[3] AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 209卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)80126-A

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：

We perform multiconfiguration quadratic response theory calculations of vibronically induced symmetry and parity forbidden 1A1g-B-1(2u) two-photon transitions of benzene. The following order of vibronic activity is found: nu14 > nu15 > nu18 > nu19 > nu17 > nu16 > nu20. The two-photon activity is crucially dependent on the description of the carbon skeletal motion in the nu14 (b2u) mode, which gives a good illustration of the fact that two-photon spectroscopy can be used to derive information on vibronic motions and force fields. It is suggested that the so far unobserved nu19 mode should appear in a high-resolution experiment. Two-photon polarization ratios are predicted and discussed.

引用

页码：513 / 518

页数：6

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