THE VIBRATIONAL FREQUENCIES OF DIFLUOROETHYNE

被引：19

作者：

BREIDUNG, J ^{[1
]}

SCHNEIDER, W ^{[1
]}

THIEL, W ^{[1
]}

LEE, TJ ^{[1
]}

机构：

[1] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 05期

关键词：

D O I：

10.1063/1.462984

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：

Ab initio coupled-cluster calculations with single and double excitations (CCSD) and with a perturbational treatment of connected triple excitations [CCSD(T)] are reported for difluoroethyne using large basis sets. The results for the trans-bending mode upsilon-4 are extremely sensitive to electron correlation and basis set effects. The best theoretical and experimental estimates for the fundamental vibrational frequencies are in excellent agreement.

引用

页码：3498 / 3499

页数：2

共 19 条

[11]

iek J., 1969, ADV CHEM PHYS, P35, DOI [10.1002/9780470143599.ch2, DOI 10.1002/9780470143599.CH2]

[12] COMPARISON OF THE QUADRATIC CONFIGURATION-INTERACTION AND COUPLED-CLUSTER APPROACHES TO ELECTRON CORRELATION INCLUDING THE EFFECT OF TRIPLE EXCITATIONS [J].