CALCULATION OF MOLECULAR VIBRATIONS WITH THE INCLUSION OF THE ELECTRONIC CORRELATION-ENERGY - EXAMPLE - PYRIDAZINE

被引：6

作者：

BILLES, F ^{[1
]}

MIKOSCH, H ^{[1
]}

机构：

[1] VIENNA TECH UNIV,INST GEN CHEM,A-1060 VIENNA,AUSTRIA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 349卷 / 349期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/0022-2860(95)08796-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：

Moeller-Plessett (MP2) method and charge density functional theory (DFT) calculations were applied for the calculation of molecular frequencies using different basis sets. The agreement of the calculated and experimental frequencies is appropriate considering the harmonic model of the calculations.

引用

页码：409 / 412

页数：4

共 10 条

[1]

BERCES AR, 1993, J PHYS CHEM-US, V97, P1536

[2]

Carsky Petr, 1980, AB INITIO CALCULATIO, P01

[3] OUT-OF-PLANE VIBRATIONS OF AZA-AROMATIC MOLECULES [J].