THE POLAR-IONIC GROUND STATE AND THE EXCITED HOMOPOLAR STATES INTERACTION CAUSES THE UNUSUAL ANHARMONIC SHAPE IN ALKALI HYDRIDES WHICH IS INTERESTING FOR THEORETICAL STUDIES. DUE TO THE LARGE ATOMIC NUMBER OF CS, ONE EXPECTS TO OBSERVE RELATIVISTIC EFFECTS IN CSH MOLECULE.  ...

THE HYDRIDES PLAY AN IMPORTANT ROLE IN THE STUDY OF STELLAR ATMOSPHERE.ALUMINUM HYDRIDE HAS BEEN DETECTED IN SUNSPOTS AND THE ATMOSPHERE OF OTHER STARS.THE ELECTRONIC SPECTRA OF ALH IS OF INTEREST IN ASTROPHYSICS. ...

DIATOMIC ALAU IS ONE OF THE STANDARD TEST SYSTEMS FOR RELATIVISTIC AB INITIO METHODS BECAUSE IT HAS A RELATIVELY SIMPLE ELECTRONIC STRUCTURE IN THE VALENCE REGION. THE X1Σ+ GROUND STATE OF ALAU HAS BE STUDIED PREVIOUSLY BY AB INITIO METHODS[1], BUT THE EXCITED ELECTRONIC STATES OF ALAU HAVE NOT BEEN INCLUDED IN THE CALCULATIONS. ...

INDIUM COMPOUNDS ARE USED IN CHEMICAL VAPOR DEPOSITION PROCESSES, AND INDIUM HYDRIDES ARE IMPORTANT BECAUSE OF THEIR POSSIBLE APPLICATIONS IN SEMICONDUCTOR DEVICES [1]. ...

THE GROUP-IV MONOHYDRIDE IONS ARE OF FUNDAMENTAL IMPORTANCE IN ASTROPHYSICS AND PLASMA CHEMISTRY. IN VIEW OF THE LARGE ASTROPHYSICAL INTEREST IN CH+ AND SIH+ IONS, A NUMBER OF EXPERIMENTAL AND THEORETICAL STUDIES HAVE BEEN MADE FOR THESE CATIONS. IN CONTRAST TO THE EXTENSIVE STUDY OF THESE LIGHT GROUP-IV MONOHYDRIDE IONS, LITTLE IS KNOWN ABOUT HEAVIER GEH+ AND SNH+ IONS. ...

SEVERAL AB INITIO CALCULATIONS HAVE BEEN PERFORMED FOR THE GROUND ELECTRONIC STATE OF NEH+ [1-4]. HOWEVER, THERE IS VERY LITTLE THEORETICAL OR EXPERIMENTAL INFORMATION AVAILABLE FOR THE EXCITED ELECTRONIC STATES. IN THIS WORK, WE HAVE COMPUTED THE SPIN-ORBIT AND SPIN-FREE POTENTIAL ENERGY CURVES, DIPOLE MOMENTS AND TRANSITION DIPOLE MOMENTS FOR THE GROUND AND FOUR EXCITED...

AB INITIO POTENTIAL ENERGY CURVES AND DIPOLE MOMENTS HAVE BEEN CALCULATED FOR THE 18 LOW-LYING ELECTRONIC STATES INCLUDING EIGHT TRIPLET STATES: X3Σ−, A3Π, 13Δ, 23Σ−, 13Σ+, 23Π, 33Σ−, 33Π; NINE SINGLET STATES: A1Δ, B1Σ−, C1Π, 11Σ+, 21Π, 21Δ, 21Σ+, 31Π, 31Σ+ AND ONE QUINTET STATE 15Σ− OF SH+ USING THE MULTIREFERENCE CONFIGURATION INTERACTION METHOD (MRCI) WITH LARGE ACTIVE SPACE AND BASIS SETS. ...

INTRODUCTION: COINAGE METAL CLUSTERS IN NEUTRAL AND IONIC FORMS ATTRACTED VAST ATTENTION DURING THE LAST TWO DECADES [1-4]. THE OPTICAL PROPERTIES OF GOLD AND SILVER NANOCLUSTERS HAVE LONG BEEN OF GREAT FUNDAMENTAL INTEREST [5]. EXPERIMENTALLY AND COMPUTATIONALLY THERE HAS BEEN LITTLE ATTENTION ON ELECTRONIC TRANSITIONS AND OPTICAL PROPERTIES OF DIATOMIC AGAU IN COMPARISON TO PURE COINAGE METAL DIATOMIC MOLECULES. THE GOAL OF THIS STUDY IS TO COMPLEMENT PREVIOUS EXPERIMENTAL AND THEORETICAL WORKS ON AGAU DIATOMIC AND TO CALIBRATE TDDFT FUNCTUONALS TO INVESTIGATE LARGER AGNAUM CLUSTERS. IN THIS WORK EXCITED STATES OF AGAU DIATOMIC HAVE BEEN OBTAINED BY ALL-ELECTRON METHOD BASED ON SCALAR RELATIVISTIC DKH APPROACH.