A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity

被引：93

作者：

Bloino, Julien ^{[1
,2
]}

机构：

[1] CNR, ICCOM, UOS Pisa, Area Ric, Via G Moruzzi 1, I-56124 Pisa, Italy

[2] Scuola Normale Super Pisa, I-56126 Pisa, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2015年 / 119卷 / 21期

关键词：

VIBRATION-ROTATION INTERACTION; HIGHER ANALYTIC DERIVATIVES; POTENTIAL-ENERGY SURFACES; AB-INITIO CALCULATION; QUARTIC FORCE-FIELD; C-H OSCILLATORS; OVERTONE SPECTROSCOPY; POLYATOMIC-MOLECULES; WAVE-FUNCTION; PERTURBATIVE APPROACH;

D O I：

10.1021/jp509985u

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：

Following the previous developments to simulate fully anharmonic spectra within the vibrational second-order perturbation level of theory [J. Chem. Phys. 2012, 126, 134108], an extension to transitions tip to three quanta is presented here. A general formulation including the mechanical and electrical anharmonicities is adopted to facilitate the support of additional properties, and thus spectroscopies. In addition to providing more accurate theoretical band shapes, inclusion of overtones and combination bands up to three quanta paves the way to a more complete interpretation of near-infrared spectra.

引用

页码：5269 / 5287

页数：19

共 112 条

[1] The Dalton quantum chemistry program system [J].

Aidas, Kestutis ;

Angeli, Celestino ;

Bak, Keld L. ;

Bakken, Vebjorn ;

Bast, Radovan ;

Boman, Linus ;

Christiansen, Ove ;

Cimiraglia, Renzo ;

Coriani, Sonia ;

Dahle, Pal ;

Dalskov, Erik K. ;

Ekstrom, Ulf ;

Enevoldsen, Thomas ;

Eriksen, Janus J. ;

Ettenhuber, Patrick ;

Fernandez, Berta ;

Ferrighi, Lara ;

Fliegl, Heike ;

Frediani, Luca ;

Hald, Kasper ;

Halkier, Asger ;

Hattig, Christof ;

Heiberg, Hanne ;

Helgaker, Trygve ;

Hennum, Alf Christian ;

Hettema, Hinne ;

Hjertenaes, Eirik ;

Host, Stinne ;

Hoyvik, Ida-Marie ;

Iozzi, Maria Francesca ;

Jansik, Branislav ;

Jensen, Hans Jorgen Aa. ;

Jonsson, Dan ;

Jorgensen, Poul ;

Kauczor, Joanna ;

Kirpekar, Sheela ;

Kjrgaard, Thomas ;

Klopper, Wim ;

Knecht, Stefan ;

Kobayashi, Rika ;

Koch, Henrik ;

Kongsted, Jacob ;

Krapp, Andreas ;

Kristensen, Kasper ;

Ligabue, Andrea ;

Lutnaes, Ola B. ;

Melo, Juan I. ;

Mikkelsen, Kurt V. ;

Myhre, Rolf H. ;

Neiss, Christian .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (03) :269-284

[2] Synchrotron-based highest resolution Fourier transform infrared spectroscopy of naphthalene (C10H8) and indole (C8H7N) and its application to astrophysical problems [J].

Albert, Sieghard ;

Albert, Karen Keppler ;

Lerch, Philippe ;

Quack, Martin .

FARADAY DISCUSSIONS, 2011, 150 :71-99

[3] A SYSTEMATIC STUDY OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER-DERIVATIVE METHODS - LINEAR POLYATOMIC-MOLECULES [J].

ALLEN, WD ;

YAMAGUCHI, Y ;

CSASZAR, AG ;

CLABO, DA ;

REMINGTON, RB ;

SCHAEFER, HF .

CHEMICAL PHYSICS, 1990, 145 (03) :427-466

[4] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].

ALMLOF, J ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077

[5]

[Anonymous], CFOUR QUANTUM CHEM P

[6]

[Anonymous], NIST CHEM WEBBOOK NI

[7]

[Anonymous], ADV MOL VIBRATIONS C

[8]

[Anonymous], DALT MOL EL STRUCT P

[9]

[Anonymous], COMPUTATIONAL SPECTR

[10]

[Anonymous], REV COMPUT MOL SCI

← 1 2 3 4 5 6 7 8 9 10 →