THE ELECTRONIC STATES OF THE AZINES .6. 1,3,5-TRIAZINE, STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON ENERGY-LOSS SPECTROSCOPY AND ABINITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS

被引：32

作者：

WALKER, IC ^{[1
]}

PALMER, MH ^{[1
]}

BALLARD, CC ^{[1
]}

机构：

[1] UNIV EDINBURGH,DEPT CHEM,EDINBURGH EH9 3JJ,MIDLOTHIAN,SCOTLAND

来源：

CHEMICAL PHYSICS | 1992年 / 167卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(92)80023-O

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 results of large-scale ab initio CI calculations on the electronic states of 1,3,5-triazine, using a multi-reference multi-root CI (MRD-CI) method are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. Vertical transition energies are computed to within 0.6 eV for all and 0.3 eV for most of the low-lying lying electronic states. The computations are extended to cationic states and to the evaluation of ground state molecular electronic properties of the molecule.

引用

页码：61 / 75

页数：15

共 57 条

[41] A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .2. [J].

PARISER, R ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (05) :767-776

[42] ELECTRON-DENSITY STUDIES .4. COMPARISON OF TECHNIQUES FOR CHARGE-DENSITY ANALYSIS AND THEIR APPLICATION TO S-TRIAZINE [J].

PRICE, PF ;

MASLEN, EN ;

DELANEY, WT .

ACTA CRYSTALLOGRAPHICA SECTION A, 1978, 34 (MAR) :194-203

[43] THE MOLECULAR-STRUCTURE OF S-TRIAZINE IN THE GAS-PHASE DETERMINED FROM ELECTRON-DIFFRACTION, INFRARED RAMAN DATA AND ABINITIO FORCE-FIELD CALCULATIONS [J].

PYCKHOUT, W ;

CALLAERTS, I ;

VANALSENOY, C ;

GEISE, HJ ;

ALMENNINGEN, A ;

SEIP, R .

JOURNAL OF MOLECULAR STRUCTURE, 1986, 147 (3-4) :321-329

[44] ROTATIONAL MODULATION OF FLUORESCENCE DECAY AND QUANTUM BEATS IN EXPANSION-COOLED AZABENZENES - SMALL MOLECULE BEHAVIOR OF ROTATIONALLY COLD S-TRIAZINE IN THE LOWER VIBRONIC LEVELS OF THE A1-E'' STATE [J].

SAIGUSA, H ;

LIM, EC .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (01) :91-99

[45]

SEN R, 1986, INDIAN J PURE AP PHY, V24, P348

[46] S-TRIAZINE .1. THE UNIT CELL [J].

SIEGEL, LA ;

WILLIAMS, EF .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (06) :1147-1148

[47] SEMI-EMPIRICAL PARAMETERS IN PI-ELECTRON SYSTEMS .11. CALCULATIONS OF ELECTRONIC STRUCTURE OF SOME NITROGEN HETEROCYCLES INCLUDING PI-ELECTRONS AND SIGMA LONE PAIRS [J].

SUNDBOM, M .

ACTA CHEMICA SCANDINAVICA, 1971, 25 (02) :487-&

[48] MOLECULAR G VALUES, MAGNETIC SUSCEPTIBILITY ANISOTROPIES, SECOND MOMENT OF CHARGE DISTRIBUTION, AND MOLECULAR QUADRUPOLE MOMENTS IN FURAN AND THIOPHENE [J].

SUTTER, DH ;

FLYGARE, WH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (15) :4063-&

[49] 3100 A SYSTEM OF S-TRIAZINE AND GEOMETRY IN EXCITED STATE [J].

UDAGAWA, Y ;

ITO, M ;

NAGAKURA, S .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 39 (03) :400-&

[50]

von Niessen W., 1979, CHEM PHYS, V41, P113, DOI 10.1016/0301-0104(79)80137-8

← 1 2 3 4 5 6 →