서지주요정보
Ab initio calculations of the electronic states of Li-Rare gas molecules and alkali dimers = 리튬-비활성 기체 분자와 알칼리 이원자 분자의 전자 구조 계산
서명 / 저자 Ab initio calculations of the electronic states of Li-Rare gas molecules and alkali dimers = 리튬-비활성 기체 분자와 알칼리 이원자 분자의 전자 구조 계산 / Soo-Jin Park.
저자명 Park, Soo-Jin ; 박수진
발행사항 [대전 : 한국과학기술원, 2000].
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8010817

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학술문화관(문화관) 보존서고

DCH 00011

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초록정보

The $X^2\Sigma^+$, $A^2\Pi$, $B^2\Sigma^+$ and $C^2\Sigma^+$ states of LiAr and the ground state of $LiAr^+$ are calculated by configuration interaction methods. The existence of a double potential well is found for the $C^2\Sigma^+$ state. The origin of the double well is surmised to lie in the existence of a nodal plane separating two radial regions of the electron density in the Rydberg atomic orbital. The spectroscopic constants and the transition properties between the calculated states are also reported. The molecular spin-orbit splittings of the $A^2\Pi$ state of LiRg (Rg=Ar, Kr and Xe) complexes, $A^{SO}$, are obtained from the configuration interaction method using two-component spinors based on relativistic effective core potentials (RECP). Calculated $A_{SO}$ strongly depends on internuclear distance and shows a dramatic increasing at short distance. The heavy element effect in LiRg complex is investigated with the emphasis on the role of the rare gas atom. The rare gas atom lends its large spin- orbit splitting to the lithium atom and increases the molecular spin-orbit splitting. It is understood that valence np orbitals of the rare gas atom work on the heavy element effect. The ground state $X^2\Sigma^+$ and the excited states $A^2\Pi_{1/2}$ and $A^2\Pi_{3/2}$ of LiRg complex are also calculated. Molecular spectroscopic constants are determined and compared with a feasible experiments. A large-scale configuration interaction calculations for the electronic states of KRb dissociating into 4s+5s, 4s+5p, 4p+5s, 4s+4d, 4s+6s, 5s+5s, 3d+5s, 5s+6p and 5s+5d are performed using the averaged relativistic effective core potential. The core-valence correlation effect is included through a use of the core-polarization potential. The core-core repulsion is explicitly included by using small-core potential. Comparison with previous calculations without this term shows significant changes of the spectroscopic constants. The spin-orbit effect is calculated by employing relativistic effective core potentials with spin-orbit operators. The most important change caused by the spin-orbit interaction is the transformation of the $1^3\Pi$ and $2^1\Sigma^+$ states into four states characterized by the Ω quantum number. The $1^1\Pi$ state appears to be significantly perturbed by the $2^3\Sigma^+$ state through the spin-orbit coupling. The electric dipole moments and transition dipole moments for the excited states are also computed.

서지기타정보

서지기타정보
청구기호 {DCH 00011
형태사항 vi, 63 p. : 삽도 ; 26 cm
언어 영어
일반주기 저자명의 한글표기 : 박수진
지도교수의 영문표기 : Yoon-Sup Lee
지도교수의 한글표기 : 이윤섭
수록잡지명 : "Double-well of the ${C^2}\Sigma^+$ state of LiAr". Chemical physics letters, vol. 277, pp. 208-214 (1997)
학위논문 학위논문(박사) - 한국과학기술원 : 화학과,
서지주기 Reference : p. 58-63
주제 Li-Rare gas
Ab initio
Spin-orbit
Alkali dimer
Heavy element effect
리튬-비활성 기체
순 이론적
스핀-궤도
알칼리 이원자
무거운 원소 효과
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