Ab Initio Studies of the Structure and Spectroscopy of CHNMg Stoichiometry Molecules and van der Waals Complexes

被引：14

作者：

Gronowski, Marcin ^{[1
]}

Kolos, Robert ^{[1
,2
]}

机构：

[1] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

[2] Cardinal S Wyszynski Univ, Fac Math & Nat Sci, PL-01938 Warsaw, Poland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 21期

关键词：

STRETCHING VIBRONIC BANDS; ANALYTIC 2ND DERIVATIVES; ANHARMONIC-FORCE FIELDS; COUPLED-CLUSTER METHOD; GAUSSIAN-BASIS SETS; VIBRATIONAL FREQUENCIES; RELATIVISTIC CORRECTIONS; CIRCUMSTELLAR ENVELOPE; HIGH-RESOLUTION; DIPOLE-MOMENTS;

D O I：

10.1021/jp312861s

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：

A high-level ab initio study was conducted over the range of tetraatomic molecules containing H, C, N, and Mg. Potential energy surfaces were analyzed, leading, for selected molecules, to the optimization of their geometry in the lowest singlet and triplet excited states. Reliable ground state rotational constants are given for the most stable species, namely, HMgNC and HMgCN, together with respective anharmonic vibrational frequencies of fundamental, overtone, and combination bands. In addition, potential energy surfaces describing the interaction of HCN or HNC with a single magnesium atom have been investigated.

引用

页码：4455 / 4461

页数：7

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