THE GROUND-STATE GEOMETRY OF THE NO3 RADICAL

被引：58

作者：

KALDOR, U

机构：

[1] School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(90)87156-L

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 coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of the NO3 radical. The minimum-energy configuration is found to have D3h symmetry, in agreement with experiment and contrary to recent CASSCF calculations, with R(NO)=1.246 Å (experimental 1.24 Å). Good agreement is also found for the a′1 and a″2 vibrations, with large errors occurring for e′ frequencies. © 1990.

引用

页码：599 / 601

页数：3

共 17 条

[1] AN ABINITIO CHARACTERIZATION OF NITROGEN TRIOXIDE ELECTRONIC STATES
BOEHM, RC
LOHR, LL
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (09) : 3430 - 3433
[2] CYVIN SJ, 1968, MOL VIBRATIONS MEAN, P117
[3] IS THERE AN ABSENCE OF THREEFOLD SYMMETRY AT THE EQUILIBRIUM GEOMETRY OF THE GROUND ELECTRONIC STATE FOR NO3
DAVY, RD
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (07) : 4410 - 4411
[4] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[5] FOURIER-TRANSFORM INFRARED-SPECTROSCOPY OF THE NO3 NU-2-BAND AND NU-3-BAND - ABSOLUTE LINE STRENGTH MEASUREMENTS
FRIEDL, RR
SANDER, SP
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (11) : 2721 - 2726
[6] HAGUE A, 1985, CHEM PHYS LETT, V120, P261
[7] HAGUE A, 1985, CHEM PHYS LETT, V117, P347
[8] HAGUE A, 1986, INT J QUANTUM CHEM, V29, P425
[9] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[10] INFRARED DIODE-LASER SPECTROSCOPY OF THE NO3V3 BAND
ISHIWATA, T
TANAKA, I
KAWAGUCHI, K
HIROTA, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (05) : 2196 - 2205

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