AB-INITIO CALCULATION OF STATIONARY-POINTS FOR THE GROUND AND THE 1ST EXCITED-STATE OF HCO

被引：11

作者：

BITTEREROVA, M ^{[1
]}

LISCHKA, H ^{[1
]}

BISKUPIC, S ^{[1
]}

机构：

[1] UNIV VIENNA, INST THEORET CHEM & STRAHLENCHEM, A-1090 VIENNA, AUSTRIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 55卷 / 03期

关键词：

D O I：

10.1002/qua.560550307

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：

SCF and single-reference ACPF calculations were performed in order to determine the structure, stability, and harmonic vibrational frequencies of stationary points for the HCO radical in the ground (2A') and first excited (2A'') states. Very large and flexible basis sets including two f functions on the heavy atoms and two d functions on hydrogen were used. The calculated geometries and vibrational frequencies are in good agreement with available experimental data. The relative stabilities are now also much better balanced compared to previous theoretical results. (C) 1995 John Wiley & Sons, Inc.

引用

页码：261 / 268

页数：8

共 41 条

[21] QUANTUM DYNAMICS OF RENNER-TELLER VIBRONIC COUPLING - THE PREDISSOCIATION OF HCO [J].

GOLDFIELD, EM ;

GRAY, SK ;

HARDING, LB .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (08) :5812-5827

[22] POLYATOMIC, ANHARMONIC, VIBRATIONAL ROTATIONAL ANALYSIS - APPLICATION TO ACCURATE ABINITIO RESULTS FOR FORMALDEHYDE [J].

HARDING, LB ;

ERMLER, WC .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (01) :13-27

[23] THE 7500 TO 4500 A ABSORPTION SYSTEM OF THE FREE HCO RADICAL [J].

HERZBERG, G ;

RAMSAY, DA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1955, 233 (1192) :34-54

[24] 3RD-ORDER ANHARMONIC POTENTIAL CONSTANTS AND EQUILIBRIUM STRUCTURES OF THE FORMYL AND HYDROPEROXYL RADICALS [J].

HIROTA, E .

JOURNAL OF MOLECULAR STRUCTURE, 1986, 146 :237-252

[25]

Huber K. P., 1979, CONSTANTS DIATOMIC M, DOI DOI 10.1007/978-1-4757-0961-2_2

[26] ELECTRONIC ABSORPTION SPECTRA OF HCO AND DCO RADICALS [J].

JOHNS, JWC ;

RAMSAY, DA ;

PRIDDLE, SH .

DISCUSSIONS OF THE FARADAY SOCIETY, 1963, (35) :90-&

[27] COLLISION COMPLEX-FORMATION IN THE REACTIONS OF FORMYL RADICALS WITH NITRIC-OXIDE AND OXYGEN [J].

LANGFORD, AO ;

MOORE, CB .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :4211-4221

[28] ABINITIO CALCULATION OF THE POTENTIAL SURFACES AND THE ELECTRONIC-TRANSITION MOMENTS FOR THE VALENCE AND RYDBERG DOUBLET ELECTRONIC STATES OF HCO [J].

LORENZENSCHMIDT, H ;

PERIC, M ;

PEYERIMHOFF, SD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (01) :525-533

[29] INFRARED SPECTRUM OF HCO [J].

MILLIGAN, DE ;

JACOX, ME .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (10) :3032-&

[30] LASER PHOTOELECTRON-SPECTROSCOPY OF THE FORMYL ANION [J].

MURRAY, KK ;

MILLER, TM ;

LEOPOLD, DG ;

LINEBERGER, WC .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (05) :2520-2525

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