Quasilinearity in tetratomic molecules: An ab initio study of the CHNO family

被引：19

作者：

Mladenovic, Mirjana ^{[1
]}

Elhiyani, Mohamed ^{[1
]}

Lewerenz, Marius ^{[1
]}

机构：

[1] Univ Paris Est, CNRS, MSME FRE3160, Lab Modelisat & Simulat Multi Echelle, F-77454 Marne La Vallee, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 15期

关键词：

ab initio calculations; coupled cluster calculations; ground states; molecular electronic states; organic compounds; rotational-vibrational states; SPHERICAL POLAR PARAMETRIZATION; GENERAL POLYATOMIC-MOLECULES; GROUND ELECTRONIC-STATE; GAUSSIAN-BASIS SETS; ROVIBRATIONAL HAMILTONIANS; ISOFULMINIC ACID; SEMIRIGID BENDER; QUASI-LINEARITY; FULMINIC ACID; ISOMERS;

D O I：

10.1063/1.3111810

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：

We present coupled-cluster CCSD(T) all electron results for the equilibrium structure of isofulminic acid, HONC, together with results for the barrier to linearity and the energetics for the four most stable members of the CHNO isomer family, obtained for the ground electronic states by means of large correlation consistent basis sets. Minimum energy paths along the angular coordinates reported for these CHNO isomers are combined with the dominant kinetic energy contributions to predict key rovibrational spectroscopic features which are clearly reminiscent of quasilinear behavior in tetratomic molecules.

引用

页数：13

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