THE HYPERPOLARIZABILITY OF MOLECULAR-OXYGEN

被引：12

作者：

LUO, Y

AGREN, H

MINAEV, B

JORGENSEN, P

机构：

[1] LINKOPING UNIV, INST PHYS & MEASUREMENT TECHNOL, S-58183 LINKOPING, SWEDEN

[2] AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS C, DENMARK

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 336卷 / 01期

关键词：

D O I：

10.1016/0166-1280(94)04095-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：

The static- and frequency-dependent dipole second hyperpolarizabilities gamma of O-2 are calculated by means of quadratic response theory and multi-configuration self-consistent field wavefunctions. It is demonstrated that the O-2 molecule presents some unusual and difficult features in the description of its hyperpolarizability, which can be derived from the extreme role of electron correlation.

引用

页码：61 / 67

页数：7

共 19 条

[11]

LUO Y, IN PRESS ADV QUANTUM

[12] COMPUTED SELF-CONSISTENT FIELD AND SINGLES AND DOUBLES CONFIGURATION-INTERACTION SPECTROSCOPIC DATA AND DISSOCIATION-ENERGIES FOR THE DIATOMICS B-2, C-2, N-2, O-2, F2, CN, CP, CS, PN, SIC, SIN, SIO, SIP, AND THEIR IONS [J].