FREQUENCY-DEPENDENT POLARIZABILITIES AND 1ST HYPERPOLARIZABILITIES OF H2O

被引：100

作者：

YI, L

AGREN, H

VAHTRAS, O

JORGENSEN, P

SPIRKO, V

HETTEMA, H

机构：

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

[2] J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, CS-18223 PRAGUE 8, CZECHOSLOVAKIA

[3] CATHOLIC UNIV NIJMEGEN, VAKGRP THEORET CHEM, 6525 ED NIJMEGEN, NETHERLANDS

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 09期

关键词：

D O I：

10.1063/1.464733

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：

Static and frequency-dependent dipole polarizabilities a and first hyperpolarizabilities beta are calculated for H2O using self-consistent field (SCF) and multiconfigurational self-consistent-field (MCSCF) linear and quadratic response theory. With an active orbital space where one correlating orbital is included for each occupied valence orbital excellent agreement is obtained with the experimental hyperpolarizability. Basis set dependency has been investigated and a detailed vibrational analysis has been carried out.

引用

页码：7159 / 7164

页数：6

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