Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

被引：299

作者：

Puzzarini, Cristina ^{[1
]}

Stanton, John F. ^{[2
]}

Gauss, Juergen ^{[3
]}

机构：

[1] Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, I-40126 Bologna, Italy

[2] Univ Texas Austin, Inst Theoret Chem, Dept Chem & Biochem, Austin, TX 78712 USA

[3] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

来源：

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY | 2010年 / 29卷 / 02期

基金：

美国国家科学基金会;

关键词：

rotational spectroscopy; quantum chemistry; coupled-cluster theory; analytic-derivative techniques; equilibrium structure; hyperfine interactions; GAUSSIAN-BASIS SETS; MILLIMETER-WAVE SPECTROSCOPY; COUPLED-CLUSTER CALCULATIONS; ANHARMONIC-FORCE FIELD; CORRELATED MOLECULAR CALCULATIONS; MANY-BODY PERTURBATION; CONSISTENT BASIS-SETS; VIBRATIONALLY EXCITED-STATES; ANALYTIC 2ND DERIVATIVES; LAMB-DIP SPECTRUM;

D O I：

10.1080/01442351003643401

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：

This review provides a computational chemist's perspective of rotational spectroscopy and discusses the theoretical background and application of state-of-the-art quantum-chemical methods for the accurate determination of the relevant spectroscopic parameters.

引用

页码：273 / 367

页数：95

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