서지주요정보
초중량원소 113번, 114번을 포함하는 다원자분자인 수소화물과 불소화물의 이성분 계산 = Two-component calculations for polyatomic hydrides and fluorides containing superheavy elements 113 and 114
서명 / 저자 초중량원소 113번, 114번을 포함하는 다원자분자인 수소화물과 불소화물의 이성분 계산 = Two-component calculations for polyatomic hydrides and fluorides containing superheavy elements 113 and 114 / 손상길.
발행사항 [대전 : 한국과학기술원, 1999].
Online Access 원문보기 원문인쇄

소장정보

등록번호

8010007

소장위치/청구기호

학술문화관(문화관) 보존서고

MCH 99017

휴대폰 전송

도서상태

이용가능

대출가능

반납예정일

리뷰정보

초록정보

Superheavy elements have become a matter of concern in theoretical chemistry for their unusual trends on the periodic table. Element 113 and 114 which have not been synthesized yet have $7s^2$ $7p_{1/2}^1$ and $7s^2$ $7p_{1/2}^2$ valence configurations, respectively. Considerable changes of molecular structures, vibrations, and stabilities are expected from spin-orbit interactions for molecules containing these superheavy elements since the $p_{1/2}$ valence is stabilized by enormous 7p spin-orbit splitting. For MX, $MX_3$ (M=Tl, 113, X=H, F), $MX_2$, $MX_4$ (M=Pb, 114, X=H, F), we performed geometry optimizations and normal mode analysis at the HF level of theory, and evaluated the stabilities at the CCSD(T) level using relativistic effective core potential with and without spin-orbit interactions. Spin-orbit coupling contracts the bond lengths for all cases and the bond contraction is more significant for the hydrides than the fluorides. Normal mode analysis reveal that molecular shapes of 113 and 114 molecules are analogous to Tl and Pb ones except for $113H_3$ and $113F_3$, and changes for vibrational frequencies of the hydrides by spin-orbit interactions are substantial. The bond energies are reduced largely by spin-orbit interactions. The bonds become very weak and, in particular, element 114 seems to be chemically inert. The hydrides and fluorides of 113 and 114 prefer the low oxidation state. These results can be explained by the stabilization and the relativistic radial contractions of the $p_{1/2}$ valence spinor by spin-orbit splitting.

서지기타정보

서지기타정보
청구기호 {MCH 99017
형태사항 v, 34 p. : 삽도 ; 26 cm
언어 한국어
일반주기 저자명의 영문표기 : Sang-Kil Son
지도교수의 한글표기 : 이윤섭
지도교수의 영문표기 : Yoon-Sup Lee
학위논문 학위논문(석사) - 한국과학기술원 : 화학과,
서지주기 참고문헌 : p. 31-34
주제 초중량원소
스핀-궤도 효과
이성분 계산
유효중심포텐셜
상대론적 효과
Superheavy element
Spin-orbit effect
Two-component calculation
Effective core potential
Relativistic effect
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