An ab initio study on the equilibrium structure and HCN bending potential energy function of fulminic acid

被引：33

作者：

Koput, J ^{[1
]}

Winnewisser, BP ^{[1
]}

Winnewisser, M ^{[1
]}

机构：

[1] UNIV GIESSEN,INST PHYS CHEM,D-35392 GIESSEN,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 255卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(96)00377-6

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 molecular parameters of fulminic acid, HCNO, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of double to quadruple zeta quality. With the largest basis set employed, cc-pVQZ, the equilibrium structure of the molecule was found to be slightly bent, with the parameters r(HC) = 1.0615 Angstrom, r(CN) = 1.1648 Angstrom, r(NO) = 1.2025 Angstrom, angle(HCN) = 165.13 degrees, angle(NCO) = 176.58 degrees. The potential energy function for the large-amplitude HCN bending motion was determined to be anharmonic, with a barrier to linearity of the HCNO chain of only 7 cm(-1).

引用

页码：357 / 362

页数：6

共 20 条

[1]

ALBERT S, IN PRESS MIKROCHIM A

[2] HCNO AS A SEMIRIGID BENDER [J].